2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
PubChem CID: 136617
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| Compound Synonyms | 778-18-7, Hexamethylcyclohexane-1,3,5-trione, 2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione, 2,2,4,4,6,6-Hexamethyl-1,3,5-cyclohexanetrione, GAL7X2S7WC, UNII-GAL7X2S7WC, NSC666529, NSC 666529, NSC-666529, 1,3,5-Cyclohexanetrione, 2,2,4,4,6,6-hexamethyl-, DTXSID50228419, 2,2,4,4,6,6-Hexamethyl-cyclohexane-1,3,5-trione, 1,3,5-CYCLOHEXANETRIONE, HEXAMETHYL-, 2,2,4,4,6,6-HEXAMETHYLCYCLOHEXANETRIONE, 1,3,5-Cyclohexanetrione,2,2,4,4,6,6-hexamethyl-, SCHEMBL3626473, DTXCID20150910, Hexamethyl-1,3,5-triketo-cyclohexan, AKOS015906972, DB-056259, 665-840-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)CC(C)C1 |
| Np Classifier Class | Simple cyclic polyketides |
| Deep Smiles | O=CCC)C)C=O)CC=O)C6C)C)))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC(O)CC(O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4,4,6,6-hexamethylcyclohexane-1,3,5-trione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)CC(=O)C1 |
| Inchi Key | DXLKLICKNIROHG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hexamethylcyclohexane |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| 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 |
| Inchi | InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3 |
| Smiles | CC1(C(=O)C(C(=O)C(C1=O)(C)C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975