9,12-Octadecadienoic Acid
PubChem CID: 3931
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| Compound Synonyms | 9,12-Octadecadienoic acid, octadeca-9,12-dienoic acid, 2197-37-7, grape seed oils, DTXSID2075059, alpha-Linoleic acid, GrapeSeedOil, 85594-37-2, 9(Z),12(E)-Octadecadienoic acid, 9,12-Octadecadienoic acid (VAN), 8024-22-4, cis-9-cis-12-Octadecadienoic acid, Linoleic acid- 99%, 9,12-octadecadienic acid, CBiol_001994, KBioGR_000094, KBioSS_000094, DTXCID8036578, KBio2_000094, KBio2_002662, KBio2_005230, KBio3_000187, KBio3_000188, Bio1_000280, Bio1_000769, Bio1_001258, Bio2_000094, Bio2_000574, 9(E),12(Z)-Octadecadienoic acid, MLA11125, AKOS030228545, FL181959, SY011113, DB-053596, Q27163939, 606-872-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCC=CCC=CCCCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadeca-9,12-dienoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYHQOLUKZRVURQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -5.23 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.58 |
| Synonyms | 9Z,12E-Octadecadienoate, 9 trans,12 trans Octadecadienoic acid, 9,12 Octadecadienoic acid, 9,12-Octadecadienoic acid, 9-trans,12-trans-Octadecadienoic acid, Acid, 9,12-octadecadienoic, Linoelaidic acid, Linoelaidic acid, (e,Z)-isomer, Linoleate, Linoleic acid, Linoleic acid, (e,e)-isomer, Linoleic acid, (Z,e)-isomer, Linoleic acid, (Z,Z)-isomer, Linoleic acid, (Z,Z)-isomer, 14C-labeled, Linoleic acid, ammonium salt, (Z,Z)-isomer, Linoleic acid, calcium salt, (Z,Z)-isomer, Linoleic acid, potassium salt, (Z,Z)-isomer, Linoleic acid, sodium salt, (e,e)-isomer, Linoleic acid, sodium salt, (Z,Z)-isomer, Linolelaidic acid, cis,cis-9,12-Octadecadienoic acid, trans,trans-9,12-Octadecadienoic acid, 9, 12 octadecadienoic acid†, 9,12, octadecenoic acid (linoleic), 9,12- octadecadienoic acid, 9,12-octadecenoic acid, octadeca-9,12-dienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC |
| Compound Name | 9,12-Octadecadienoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.052202399999999 |
| Inchi | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) |
| Smiles | CCCCCC=CCC=CCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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