LMFA01030055
  Mrv1652303312018252D          

 18 17  0  0  0  0            999 V2000
   11.4304    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1448    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5739    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2884    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175    6.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6054    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7474    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109626

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-

> <INCHI_KEY>
PJHOFUXBXJNUAC-KTKRTIGZSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.4082

> <EXACT_MASS>
254.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.870219879579025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-hexadec-7-enoic acid

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
5.894661121

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823668538633

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.20019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hexadecenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109626

> <GENERIC_NAME>
7Z-Hexadecenoic acid

$$$$