Mrv1572004251606022D          

 23 22  0  0  0  0            999 V2000
    9.4796   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  4  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009351

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3

> <INCHI_KEY>
BVWMJLIIGRDFEI-UHFFFAOYSA-N

> <FORMULA>
C21H40O2

> <MOLECULAR_WEIGHT>
324.549

> <EXACT_MASS>
324.302830528

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85099904246668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl octadec-9-enoate

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
7.809022856666668

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327076750673685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
101.44389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenoic acid (9Z)-, propyl ester

> <CAS>
111-59-1

$$$$