Mrv1572004251602282D          

 32 31  0  0  0  0            999 V2000
   10.7684   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    4.0954    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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021015

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-

> <INCHI_KEY>
SASYSVUEVMOWPL-NXVVXOECSA-N

> <FORMULA>
C28H54O2

> <MOLECULAR_WEIGHT>
422.738

> <EXACT_MASS>
422.412380979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.191588381982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.20

> <JCHEM_LOGP>
10.921003511666667

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874424106

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
133.6509

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Decyl oleate

$$$$