Mrv1572004191602542D          

 26 25  0  0  0  0            999 V2000
   10.1940   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -3.8230    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   -2.9980    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   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    0.7145    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
    8.0506    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.9520    0.0000 H   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  4  1  0  0  0  0
  7  5  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  1  0  0  0  0
 13 12  2  0  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 19  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010183

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-

> <INCHI_KEY>
WIBFFTLQMKKBLZ-SEYXRHQNSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.576

> <EXACT_MASS>
338.318480592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.370562129867075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
8.253591521666667

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556391861

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
106.04489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl oleate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butyl Oleate

> <CAS>
142-77-8

> <SYNONYMS>
9-Octadecenoic acid (9Z)-, butyl ester

$$$$