Mrv1533005141521462D          

 21 21  0  0  0  0            999 V2000
   -4.6993   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4289    0.0000 O   0  5  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  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
  9 11  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  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
FDB031184

> <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)/p-1

> <INCHI_KEY>
PQRKPYLNZGDCFH-UHFFFAOYSA-M

> <FORMULA>
C19H33O2

> <MOLECULAR_WEIGHT>
293.472

> <EXACT_MASS>
293.248603883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.269789488449284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.362226426666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.754162576920003

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
100.4001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-octylcycloprop-1-en-1-yl)octanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031184

> <GENERIC_NAME>
sterculate

$$$$