2,2,6-Trimethylcyclohexane-1,4-dione
PubChem CID: 30181
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| Compound Synonyms | 20547-99-3, 2,2,6-trimethylcyclohexane-1,4-dione, 2,2,6-TRIMETHYL-1,4-CYCLOHEXANEDIONE, 1,4-Cyclohexanedione, 2,2,6-trimethyl-, 2,2,6-trimethyl-cyclohexane-1,4-dione, xi-2,2,6-Trimethyl-1,4-cyclohexanedione, 1125-20-8, DTXSID70942726, 2,6,6-Trimethyl-1,4-cyclohexanedione, 3,5,5-Trimethylcyclohexane-1,4-dione, SCHEMBL1720186, CHEBI:180432, DTXCID201371117, MFCD14708262, 3,5,5-Trimethyl-1,4-cyclohexadione, AKOS015842161, 2,6,6-Trimethyl-1,4-cyclohexa-dione, 3,5,5-Trimethyl-1,4-cyclohexanedione, AS-63676, Cyclohexan-1,4-dione, 2,2,6-trimethyl, DB-302047, CS-0498236, NS00010665, F11628, 990-180-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O=CCCC)C=O)CC6)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in saffron and other plants. xi-2,2,6-Trimethyl-1,4-cyclohexanedione is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| 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-trimethylcyclohexane-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVHHZSFNAYSPSA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.67 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.336 |
| Synonyms | 3,5,5-trimethyl-1,4-cyclohexadione, 3,5,5-trimethylcyclohexa-1,4-dion-2-ene, 3,5,5-trimethylcyclohexa-1,4-dione |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,2,6-Trimethylcyclohexane-1,4-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| 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 | -1.3378957999999996 |
| Inchi | InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3 |
| Smiles | CC1CC(=O)CC(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 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all