Mrv0541 09041212592D          

 27 26  0  0  0  0            999 V2000
    0.5847    6.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    3.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    4.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    5.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  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  2  0  0  0  0
 21  2  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017722

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

> <INCHI_KEY>
DVWSXZIHSUZZKJ-YSTUJMKBSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.4562

> <EXACT_MASS>
292.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.486256828778934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.2058491936666655

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
94.4045

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl linolenate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl linolenate

> <CAS>
301-00-8

> <SYNONYMS>
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

$$$$