Mrv0541 02241218492D          

  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    0.7615    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  2  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>
FDB003172

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)

> <INCHI_KEY>
HVRZYSHVZOELOH-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.971786163853135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpent-4-enoic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.6053257546666662

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.936947920798141

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0912

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpent-4-enoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003172

> <GENERIC_NAME>
2-Methyl-4-pentenoic acid

$$$$