Mrv0541 02241201182D          

 16 15  0  0  0  0            999 V2000
    9.3403   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9127   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6272   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3417   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027879

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+

> <INCHI_KEY>
IBYFOBGPNPINBU-OUKQBFOZSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.47028023167445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.365268937333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.97489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-tetradecenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027879

> <GENERIC_NAME>
trans-Tetra-dec-2-enoic acid

$$$$