2,2,6-Trimethylcyclohexanone
PubChem CID: 17000
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| Compound Synonyms | 2,2,6-TRIMETHYLCYCLOHEXANONE, 2408-37-9, 2,2,6-Trimethylcyclohexan-1-one, Cyclohexanone, 2,2,6-trimethyl-, 2,6,6-Trimethylcyclohexanone, 1,1,3-Trimethyl-2-cyclohexanone, FEMA No. 3473, CQ3ZL1YW7R, 2,6,6-Trimethylcyclohexan-1-one, EINECS 219-309-9, NSC 401659, NSC-401659, DTXSID20862925, (+/-)-2,2,6-Trimethylcyclohexanone, 2,2,6-TRIMETHYLCYCLOHEXANONE [FHFI], UNII-CQ3ZL1YW7R, 2,2,6-trimethyl-1-cyclohexanone, 1,1,3-Trimethyl-2-cyclohexanone, 2,2,6-Trimethylcyclohexan-1-one, 2,6,6-Trimethylcyclohexanone, NSC 401659, MFCD00045550, NSC401659, 2,6-Trimethylcyclohexanone, 2,6,6Trimethylcyclohexanone, 1,1,3Trimethyl2cyclohexanone, 2,2,6Trimethylcyclohexan1one, 2,6,6Trimethylcyclohexan1one, Cyclohexanone,2,6-trimethyl-, SCHEMBL107630, 1,3-Trimethyl-2-cyclohexanone, 2,2,6-trimethyl-cyclohexanone, 2,6-Trimethylcyclohexan-1-one, Cyclohexanone, 2,2,6trimethyl, DTXCID10811624, 2,2,6-trimethyl-cyclohexan-1-one, AKOS015903247, FT61399, HY-W077671, AS-44336, DB-046342, CS-0113167, NS00048710, T3944, A10861, Q27275646, InChI=1/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H, 62861-88-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CCCCCCC6=O))C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Xi-2,2,6-trimethylcyclohexanone is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. Xi-2,2,6-trimethylcyclohexanone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-2,2,6-trimethylcyclohexanone can be found in beverages, fruits, and tea, which makes xi-2,2,6-trimethylcyclohexanone a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPVOLGVTNLDBFI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.015 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 2.169 |
| Synonyms | 2,2,6-Trimethylcyclohexan-1-one, 2,6,6-Trimethylcyclohexan-1-one, 2,2,6-trimethyl-cyclohexanone, 2,2,6-trimethylcyclohexanone, 2,6,6,-trimethylcyclohexanone, 2,6,6-trimethylcyclohexanone, cyclohexanone, 2,2,6-trimethyl- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,2,6-Trimethylcyclohexanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| 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 | -2.2466011999999997 |
| Inchi | InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 |
| Smiles | CC1CCCC(C1=O)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
| Np Classifier Superclass | Apocarotenoids |
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