10,13-Octadecadienoic acid
PubChem CID: 54284936
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| Compound Synonyms | 10,13-Octadecadienoic acid, ZODRLJLUCBBQSJ-UHFFFAOYSA-N, LMFA01031105 |
|---|---|
| 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=CCC=CCCCCCCCCC=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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadeca-10,13-dienoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZODRLJLUCBBQSJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -5.23 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.564 |
| Synonyms | 10,13-octadecadienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC |
| Compound Name | 10,13-Octadecadienoic acid |
| 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 |
| 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/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20) |
| Smiles | CCCCC=CCC=CCCCCCCCCC(=O)O |
| Nring | 0.0 |
| 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 Halophila Ovalis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all