2,6,6-Trimethylcyclohexene-1-methanol
PubChem CID: 111664
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| Compound Synonyms | 472-20-8, 2,6,6-Trimethylcyclohexene-1-methanol, BETA-CYCLOGERANIOL, (2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)METHANOL, B-Cyclogeraniol, (2,6,6-trimethylcyclohexen-1-yl)methanol, 1-Cyclohexene-1-methanol, 2,6,6-trimethyl-, .beta.-Cyclogeraniol, 1-Cyclohexene-1-methanol,2,6,6-trimethyl-, EINECS 207-449-3, 2,6,6-Trimethyl-1-cyclohexene-1-methanol, AI3-37228, DTXSID60197061, Cyclogeraniol, ?-Cyclogeraniol, beta -Cyclogeraniol, XD3YT58R9H, SCHEMBL4666701, DTXCID70119552, CHEBI:167402, MFCD09840290, AKOS006329213, HY-W024698, SB84197, AS-65066, (2,6,6-trimethylcyclohex-1-enyl)methanol, DB-239559, CS-0061209, NS00031671, W17219, EN300-6767278, 2,6,6-trimethyl-1-cyclohexene-1-methanol, AldrichCPR, Z1198234378, 207-449-3, 6KX |
|---|---|
| Ghose Rule | False |
| 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 | OCC=CC)CCCC6C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,6,6-trimethylcyclohexen-1-yl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWNGCDQJLXENDZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.784 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.887 |
| Synonyms | beta-cyclogeraniol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | 2,6,6-Trimethylcyclohexene-1-methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| 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 | -1.9399685999999996 |
| Inchi | InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CO |
| 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 Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20118551