Mrv0541 02241216162D          

  8  7  0  0  0  0            999 V2000
   -4.2429   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.0790    0.0000 O   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  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012545

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
IGIDLTISMCAULB-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.959751216551123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentanoic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6533465589999996

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.086507461266978

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl valeric acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012545

> <GENERIC_NAME>
(±)-3-Methylpentanoic acid

$$$$