5,6-Octadecadienoic acid
PubChem CID: 5312471
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| Compound Synonyms | 5,6-octadecadienoic acid, (R)-laballenic acid, (S)-laballenic acid, laballenic acid, (-)-laballenic acid, (5S)-octadeca-5,6-dienoic acid, 5R,6-octadecadienoic acid, C18:2n-13, C18:2n-12,13, octadeca-5,6-dienoic acid, Laballensaeure, LMFA01030320, (+)-laballenic acid, 5S,6-octadecadienoic acid, octadeca-5S,6-dienoic acid, MEGxp0_001551, SCHEMBL1665622, ACon1_002239, CHEBI:24993, CHEBI:38401, CHEBI:38402, EX-A9621H, YXJXBVWHSBEPDQ-UHFFFAOYSA-N, (5R)-octadeca-5,6-dienoic acid, LMFA01030774, LMFA01030914, NCGC00179689-01, Q27109859, Q27117817, Q27117822, 16863-62-0 |
|---|---|
| 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 | CCCCCCCCCCCC=C=CCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Inchi Key | YXJXBVWHSBEPDQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | laballenic acid, laballenic-acid, octadeca-5, 6-dienoic acid, octadeca-5,6-dienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C=CC |
| Compound Name | 5,6-Octadecadienoic acid |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20) |
| Smiles | CCCCCCCCCCCC=C=CCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Leonotis Nepetifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Leucas Cephalotes (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172361792