Heptadecanoic acid, 4-methyl-
PubChem CID: 5319673
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| Compound Synonyms | Heptadecanoic acid, 4-methyl-, 53696-26-7, DTXSID00415756, 4-Methyl heptadecanoic acid, DTXCID70366605 |
|---|---|
| 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 | Branched fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCC=O)O))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylheptadecanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJSYQGRKJYFNIE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -5.924 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.953 |
| Synonyms | 4-methylheptadecanoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Heptadecanoic acid, 4-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.597100799999999 |
| Inchi | InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) |
| Smiles | CCCCCCCCCCCCCC(C)CCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all