Mrv1652309272007412D          

 20 19  0  0  0  0            999 V2000
   -3.7393   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -0.1932    0.0000 C   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
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 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
 10 15  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4802

> <DATABASE_NAME>
t3db

> <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)/b10-9-

> <INCHI_KEY>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.092366766057495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4802

> <NAME>
Oleic acid

> <CAS>
112-80-1

> <SYNONYMS>
(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9,10-Octadecenoate; 9,10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo; Groco 2; Groco 4; Groco 5L; Groco 6; Industrene 104; Industrene 105; Industrene 205; Industrene 206; L'acide oleique; Metaupon; Oelsauere; Oleate; Oleic acid extra pure; Oleinate; Oleinic acid; Pamolyn; Pamolyn 100; Pamolyn 100 FG; Pamolyn 100 FGK; Pamolyn 125; Priolene 6900; Red oil; Tego-oleic 130; Vopcolene 27; Wecoline OO; Z-9-Octadecenoate; Z-9-Octadecenoic acid

> <TYPES>
Organic Compound; Plasticizer; Solvent; Pesticide; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound; Fungicide; Food Additive

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