Octadecadienoic Acid
PubChem CID: 5312457
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| Compound Synonyms | octadecadienoic acid, (2E,4E)-octadeca-2,4-dienoic acid, octadecadienoate, 2,4-octadecadienoic acid, Octadecadienoic acid, (E,E)-, 59404-49-8, C18:2n-14,16, 28779-40-0, (2E,4E)-2,4-Octadecadienoicacid, fatty acid 18:2, SCHEMBL135345, Conjugated octadecadienoic acid, DTXSID1029091, CHEBI:25627, ADHNUPOJJCKWRT-JLXBFWJWSA-N, Conjugated linoleic acid - liquid, 7 trans,9 cis-octadecadienoic acid, LMFA01030306, FC29578, 342889-37-6, DB-246821, FA (18:2), E892316D-8894-4D5F-84D2-D73A093383F9, 601-763-8 |
|---|---|
| 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 | CCCCCCCCCCCCC/C=C/C=C/C=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 | (2E,4E)-octadeca-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| 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 | ADHNUPOJJCKWRT-JLXBFWJWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -5.1 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.665 |
| Synonyms | Octadecadienoic acid, 7 trans,9 cis-Octadecadienoic acid, 2,4-Octadecadienoate, octadecadienoic acid, octadecadienoicacid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)O |
| Compound Name | 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 | -6.287052799999999 |
| Inchi | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+ |
| Smiles | CCCCCCCCCCCCC/C=C/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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FOUND_INto/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 8. Outgoing r'ship
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