Mrv0541 02241219302D          

  9  8  0  0  0  0            999 V2000
   -1.0309   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.0309    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019470

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+

> <INCHI_KEY>
DMHLGGQHOSTMJG-GQCTYLIASA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.126978081579953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2,4-dimethylpent-2-enoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.0467205380000006

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.134604576066814

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.4716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2,4-dimethylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019470

> <GENERIC_NAME>
2,4-Dimethyl-2-pentenoic acid

$$$$