Cyclohexanepropanol, 2,2-dimethyl-6-methylene-
PubChem CID: 549684
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| Compound Synonyms | ghl.PD_Mitscher_leg0.421, FKUIYDFLMWSYME-UHFFFAOYSA-N, 2,2-dimethyl-6-methylene-cyclohexanepropanol, Cyclohexanepropanol, 2,2-dimethyl-6-methylene-, 3-(2,2-Dimethyl-6-methylenecyclohexyl)-1-propanol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | OCCCCC=C)CCCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,2-dimethyl-6-methylidenecyclohexyl)propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | FKUIYDFLMWSYME-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cyclohexanepropanol-2,2dimethyl-6-methylene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Cyclohexanepropanol, 2,2-dimethyl-6-methylene- |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| 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 |
| Inchi | InChI=1S/C12H22O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h11,13H,1,4-9H2,2-3H3 |
| Smiles | CC1(CCCC(=C)C1CCCO)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1328289