1-Cyclohexene-1-ethanol, 2,6,6-trimethyl-
PubChem CID: 592706
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| Compound Synonyms | 1-Cyclohexene-1-ethanol, 2,6,6-trimethyl-, 472-65-1, SCHEMBL4304302, DTXSID00343848, JGJFZOVBBGQGOM-UHFFFAOYSA-N, 2,6,6-trimethyl,1-cyclohexene-1-ethanol, 2-(2,6,6-Trimethyl-1-cyclohexen-1-yl)ethanol # |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | OCCC=CC)CCCC6C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,6,6-trimethylcyclohexen-1-yl)ethanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGJFZOVBBGQGOM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.068 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.923 |
| Synonyms | 1-cyclohexene-1-ethanol,2,6,6-trimethyl |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | 1-Cyclohexene-1-ethanol, 2,6,6-trimethyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2507359999999994 |
| Inchi | InChI=1S/C11H20O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h12H,4-8H2,1-3H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CCO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525 - 2. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all