Mrv1652304032007042D
21 20 0 0 0 0 999 V2000
-2.7177 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.9059 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 2 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 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0062593
> <DATABASE_NAME>
bmdb
> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h9-10H,2-8,11-16H2,1H3,(H,18,19)/b10-9-
> <INCHI_KEY>
ZBIGLIMGCLJKHN-KTKRTIGZSA-N
> <FORMULA>
C17H32O2
> <MOLECULAR_WEIGHT>
268.441
> <EXACT_MASS>
268.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
34.98220275110459
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(8Z)-heptadec-8-enoic acid
> <ALOGPS_LOGP>
7.23
> <JCHEM_LOGP>
6.339229786
> <ALOGPS_LOGS>
-6.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
82.8012
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-heptadec-8-enoic acid
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0062593
> <GENERIC_NAME>
Civetic acid
$$$$