2-(1,2-Dimethyl-8-tetracyclo[4.4.0.02,4.03,7]decanyl)propanoic acid
PubChem CID: 101603242
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2C3CC4C2C4C3C1 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | CCCCCCCC6CCC63C))C5)))))C)))))C=O)O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC4C2C4C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,2-dimethyl-8-tetracyclo[4.4.0.02,4.03,7]decanyl)propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1CC2C3CC4C2C4C3C1 |
| Inchi Key | KNVWMYZTGDUOHT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cyclocopacamphenic acid, epicyclocopacamphenic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-(1,2-Dimethyl-8-tetracyclo[4.4.0.02,4.03,7]decanyl)propanoic acid |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-7(13(16)17)8-4-5-14(2)9-6-10-12(11(8)9)15(10,14)3/h7-12H,4-6H2,1-3H3,(H,16,17) |
| Smiles | CC(C1CCC2(C3C1C4C2(C4C3)C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788172362140