Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
   -2.3212   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001088

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

> <INCHI_KEY>
CWMPPVPFLSZGCY-VOTSOKGWSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.445373502992382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-enoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.6978569473333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.252182202336849

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3689

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-octenoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001088

> <GENERIC_NAME>
(E)-2-Octenoic acid

$$$$