6-Hydroxy-6-methyl-9-oxooctacosanoic acid
PubChem CID: 194014
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| Compound Synonyms | 6-hydroxy-6-methyl-9-oxooctacosanoic acid, Argemonic acid, Argenonic acid, 56265-13-5, Argenoic acid, 6-Hydroxy-6-methyl-9-oxo-octacosanoic acid, DTXSID10971696, LMFA01020397 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids, Oxo fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCC=O)CCCCCCCC=O)O))))))O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-6-methyl-9-oxooctacosanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H56O4 |
| Inchi Key | CGTVVCFTVVGYPL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 26.0 |
| Synonyms | argemonic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CO |
| Compound Name | 6-Hydroxy-6-methyl-9-oxooctacosanoic acid |
| Exact Mass | 468.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)24-26-29(2,33)25-21-20-23-28(31)32/h33H,3-26H2,1-2H3,(H,31,32) |
| Smiles | CCCCCCCCCCCCCCCCCCCC(=O)CCC(C)(CCCCC(=O)O)O |
| 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 Argemone Mexicana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279