5,9,12-Octadecatrienoic acid
PubChem CID: 5312493
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,9,12-Octadecatrienoic acid, 13237-97-3, (5E,9E,12E)-octadeca-5,9,12-trienoic acid, trans-5,9,12-Octadecatrienoic acid, C18:3n-6,9,13, 2441-53-4, 5,9,12-Octadecatrienoicacid, SCHEMBL367338, CHEBI:180172, LMFA01030342, Q2823302 |
|---|---|
| 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 | CCCCC/C=C/C/C=C/CC/C=C/CCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E,9E,12E)-octadeca-5,9,12-trienoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Inchi Key | HXQHFNIKBKZGRP-JRVLCRGASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | columbinic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O |
| Compound Name | 5,9,12-Octadecatrienoic acid |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6+,10-9+,14-13+ |
| Smiles | CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Reference:ISBN:9788172362089