12-Acetyloctadec-9-enoic acid
PubChem CID: 54427730
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCCCCCCC=O)C))CC=CCCCCCCCC=O)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-acetyloctadec-9-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O3 |
| Inchi Key | WFHQPQKXTIDYEO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 12-acetyloctadec-9-enoic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CC=CC |
| Compound Name | 12-Acetyloctadec-9-enoic acid |
| Exact Mass | 324.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O3/c1-3-4-5-12-15-19(18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23) |
| Smiles | CCCCCCC(CC=CCCCCCCCC(=O)O)C(=O)C |
| 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 Perilla Frutescens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279