Mrv1652305271900292D          

  7  6  0  0  0  0            999 V2000
   11.2908   -7.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053   -8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1487   -7.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4343   -8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053   -7.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4343   -7.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198   -7.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000736

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

> <INCHI_KEY>
YYPNJNDODFVZLE-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.254334993370383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-enoic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.162943559

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0217490078951394

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.2469

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β,β-dimethacrylate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000736

> <GENERIC_NAME>
3-Methyl-2-butenoic acid

$$$$