Mrv1572004221603582D          

 22 21  0  0  0  0            999 V2000
   -6.9829   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017455

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+

> <INCHI_KEY>
ZZGJZGSVLNSDPG-WWVFNRLHSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.398

> <EXACT_MASS>
252.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11937475083123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E,12Z)-tetradeca-9,12-dien-1-yl acetate

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
4.968290693

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.52959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E,12Z)-tetradeca-9,12-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(9E,12Z)-9,12-Tetradecadien-1-ol acetate

> <CAS>
31654-77-0

> <SYNONYMS>
(9E,12Z)-tetradeca-9,12-dien-1-yl acetate; (Z,E)-tetradeca-9,12-dienyl acetate

$$$$