Mrv1652305271900172D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000689

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
FGKJLKRYENPLQH-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.062697113252494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentanoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.6533465589999996

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.090081586138642

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocaproate

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000689

> <GENERIC_NAME>
Isocaproic acid

> <SYNONYMS>
4,4-Dimethylbutanoate; 4,4-Dimethylbutanoic acid; 4-methyl-n-valerate; 4-methyl-n-valeric acid; 4-methyl-pentanoate; 4-methyl-pentanoic acid; 4-methyl-Valerate; 4-methyl-Valeric acid; 4-Methylpentanoate; 4-Methylpentanoic acid; 4-Methylvalerate; 4-Methylvaleric acid; Isobutylacetate; Isobutylacetic acid; Isocaproate; Isocaproic acid; Isohexanoate; Isohexanoic acid; Isohexoate; Isohexoic acid

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