Mrv0541 02241222532D
20 19 0 0 0 0 999 V2000
-1.2888 7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 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 5 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
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 1 0 0 0 0
8 9 1 0 0 0 0
9 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
18 19 1 0 0 0 0
18 20 2 0 0 0 0
M CHG 1 19 -1
M END
> <DATABASE_ID>
MMDBc0054081
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
> <INCHI_KEY>
ZQPPMHVWECSIRJ-KTKRTIGZSA-M
> <FORMULA>
C18H33O2
> <MOLECULAR_WEIGHT>
281.4534
> <EXACT_MASS>
281.2480553
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
36.60698293885545
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
7.71
> <JCHEM_LOGP>
6.783798451000001
> <ALOGPS_LOGS>
-6.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
98.2393
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
oleate
> <JCHEM_VEBER_RULE>
0
$$$$