7Z,10Z-Hexadecadienoic acid.mol
  Mrv0541 02231218322D          

 18 17  0  0  0  0            999 V2000
    2.2687    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000477

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,17,18)/b7-6-,10-9-

> <INCHI_KEY>
WPJGPAAPSBVXNU-HZJYTTRNSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.67223267358412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7Z,10Z)-hexadeca-7,10-dienoic acid

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.532739464333334

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7Z,10Z-hexadecadienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000477

> <GENERIC_NAME>
7Z,10Z-Hexadecadienoic acid

> <SYNONYMS>
(Z,Z)-7,10-Hexadecadienoate; (Z,Z)-7,10-Hexadecadienoic acid; 7Z,10Z-Hexadecadienoate; 7Z,10Z-Hexadecadienoic acid

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