Mrv1652309272007312D          

  7  6  0  0  0  0            999 V2000
   -1.5400   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001324

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
GWYFCOCPABKNJV-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.986666365215886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.208777894

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.01023295557517

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovaleric acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001324

> <GENERIC_NAME>
3-Methylbutanoic acid

$$$$