Mrv1652308271819292D          

 20 19  0  0  0  0            999 V2000
    4.2355   -3.2704    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
    5.6645   -3.2704    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
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 H   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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCC)=C(/[H])CCCC(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/h11-12H,2-10,13-15H2,1H3,(H,17,18)/b12-11-

> <INCHI_KEY>
KVXIRQZWCOAYRD-QXMHVHEDSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.414

> <EXACT_MASS>
254.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98384404177248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-hexadec-5-enoic acid

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
5.894661121

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885676019177561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.2002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-hexadec-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0212197

> <GENERIC_NAME>
(5z)-hexadec-5-enoic acid

$$$$