Mrv0541 02241219452D          

 11 10  0  0  0  0            999 V2000
    0.2872   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5636    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 11  2  0  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003314

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-

> <INCHI_KEY>
ADLXTJMPCFOTOO-FPLPWBNLSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.257457336849917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-non-2-enoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.142425612333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.296625035347832

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.969899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-nonylenic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003314

> <GENERIC_NAME>
2-Nonenoic acid

$$$$