Showing metabocard for Butyl 2-methyl-2-propenoate (MMDBc0033379)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:09 UTC
Update Date2022-08-31 22:35:45 UTC
Metabolite IDMMDBc0033379
Metabolite Identification
Common NameButyl 2-methyl-2-propenoate
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be28f8d30>


  Mrv0541 02241223092D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be28f8d30>

HMDB0249475
     RDKit          3D
Butyl methacrylate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2752   -0.6454    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.4111   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    1.7133   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.2659    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.2340   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.9080    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.3836    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.4064   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -0.1343   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.8193   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.6271    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.5638    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    1.7669   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.5385    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.9967   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.4384    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.8590    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.8507    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -2.1419   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.4034   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.4414   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.8136   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.9847   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.4525    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be28f8d30>


  Mrv0541 02241223092D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033379

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCOC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3

> <INCHI_KEY>
SOGAXMICEFXMKE-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.575267376088906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.631624186

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832340814747661

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.2912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be28f8d30>

HMDB0249475
     RDKit          3D
Butyl methacrylate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2752   -0.6454    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.4111   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    1.7133   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.2659    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.2340   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.9080    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.3836    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.4064   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -0.1343   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.8193   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.6271    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.5638    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    1.7669   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.5385    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.9967   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.4384    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.8590    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.8507    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -2.1419   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.4034   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.4414   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    1.8136   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.9847   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.4525    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for #<Metabolite:0x0000560be28f8d30>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x0000560be28f8d30>

COMPND    HMDB0249475
HETATM    1  C1  UNL     1       3.275  -0.645   0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.517   0.411  -0.010  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.123   1.713  -0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.073   0.266   0.118  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.292   1.234  -0.024  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.488  -0.908   0.394  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.757  -1.384   0.568  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.799  -1.406  -0.454  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.283  -0.134  -1.048  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.876   0.819  -0.070  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.854  -1.627   0.377  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.342  -0.564   0.061  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.193   1.767  -0.057  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.626   2.538   0.264  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.011   1.997  -1.401  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.619  -2.438   0.995  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.198  -0.859   1.488  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.723  -1.851   0.048  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.637  -2.142  -1.281  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.600   0.403  -1.718  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.122  -0.441  -1.767  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.390   1.814  -0.174  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.943   0.985  -0.304  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.848   0.452   0.980  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for #<Metabolite:0x0000560be28f8d30>

CCCCOC(=O)C(C)=C
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INCHI for #<Metabolite:0x0000560be28f8d30>

InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
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Synonyms
ValueSource
Butyl 2-methyl-2-propenoic acidGenerator
Butyl methacrylate monomerMeSH
Molecular FormulaC8H14O2
Average Mass142.1956
Monoisotopic Mass142.099379692
IUPAC Namebutyl 2-methylprop-2-enoate
Traditional Namebutyl 2-methylprop-2-enoate
CAS Registry Number97-88-1
SMILES
CCCCOC(=O)C(C)=C
InChI Identifier
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
InChI KeySOGAXMICEFXMKE-UHFFFAOYSA-N