2,6,6-Trimethyl-2-hydroxycyclohexanone
PubChem CID: 101115
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| Compound Synonyms | 2,6,6-trimethyl-2-hydroxycyclohexanone, 2-hydroxy-2,6,6-trimethylcyclohexan-1-one, 7500-42-7, 2-hydroxy-2,6,6-trimethylcyclohexanone, Cyclohexanone, 2-hydroxy-2,6,6-trimethyl-, MH0UUM21K0, NSC 401666, NSC-401666, FEMA NO. 4531, 2,6,6-TRIMETHYL-6-HYDROXYCYCLOHEXANONE, 6-HYDROXY-2,2,6-TRIMETHYLCYCLOHEXANONE, (+/-)-2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXANONE, UNII-MH0UUM21K0, NSC401666, SCHEMBL1244972, DTXSID60864084, CHEBI:171777, AKOS015907431, 2,2,6-Trimethyl-6-hydroxycyclohexanone, 2-hydroxy-2,6,6-trimethyl-cyclohexanone, NS00121469, Q27284023 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O=CCC)C)CCCC6C)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of the aroma of black tea. 2-Hydroxy-2,6,6-trimethylcyclohexanone is found in tea. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 184.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2,6,6-trimethylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWCGLHYHGUHPRY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.002 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.544 |
| Synonyms | 2-hydroxy-2,6,6-trimethyl-cyclohexanone, 2,6,6-trimethyl-2-hydroxycyclohexanone, Cyclohexanone, 2-hydroxy-2,6,6-trimethyl-, 2,6,6-Trimethyl-2-hydroxycyclohexanone, 2-Hydroxy-2,6,6-trimethyl-cyclohexanone, 2,6,6-trimethyl-2-hydroxy cyclohexanone |
| Substituent Name | Cyclohexanone, Cyclohexanol, Acyloin, Tertiary alcohol, Cyclic alcohol, Hydrocarbon derivative, Alcohol, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 2,6,6-Trimethyl-2-hydroxycyclohexanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6401949999999998 |
| Inchi | InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3 |
| Smiles | CC1(CCCC(C1=O)(C)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyloins |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Reference:ISBN:9788172362300