Mrv0541 02241217102D          

 12 11  0  0  0  0            999 V2000
   -3.5744   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.6198    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013892

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+

> <INCHI_KEY>
VNIDZLOWFDROIW-SIRUGEDZSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.180812368631088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7E)-deca-2,4,7-trienoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.863150964

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8788708586476455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
52.804100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7E)-deca-2,4,7-trienoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013892

> <GENERIC_NAME>
2,4,7-Decatrienoic acid

$$$$