Mrv0541 02241223322D          

 21 21  0  0  0  0            999 V2000
    6.4819   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.6184    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 21  2  0  0  0  0
  3  4  1  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004049

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCC1=C(CCCCCCCC(O)=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
PQRKPYLNZGDCFH-UHFFFAOYSA-N

> <FORMULA>
C19H34O2

> <MOLECULAR_WEIGHT>
294.4721

> <EXACT_MASS>
294.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.415062883589364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.362226426666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.754162576920003

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.56299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sterculic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004049

> <GENERIC_NAME>
Sterculic acid

$$$$