Mrv0541 02241214422D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006802

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847118501354782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentanoic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9093137409999996

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.045469057800127

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, 2-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYLVALERIC ACID

> <CAS>
97-61-0

> <SYNONYMS>
(±)-2-Methylpentanoic acid; 2-Methylpentanoic acid

$$$$