2-Cyclohexen-1-one, 4,4,6-trimethyl-
PubChem CID: 114507
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,4,6-Trimethylcyclohex-2-en-1-one, 13395-73-8, 4,4,6-Trimethyl-2-cyclohexen-1-one, 4,4,6-Trimethyl-2-cyclohexenone, 2-Cyclohexen-1-one, 4,4,6-trimethyl-, 4,4,6-Trimethyl-2-cyclohexanone, EINECS 236-480-5, 2-Cyclohexanone, 4,4,6-trimethyl-, DTXSID50884599, 4,4,6-trimethylcyclohex-2-enone, SCHEMBL900857, DTXCID501024032, 4,4,6-trimethyl-cyclohex-2-en-1-one, 4,4,6-trimethylcyclohex-2- en-1-one, NS00054250 |
|---|---|
| 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 | Monocyclic monoterpenoids |
| Deep Smiles | CCCCC)C)C=CC6=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | PLXVUZMJQPEWPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4,4,6-trimethyl-2-cyclohexen-1-one |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O |
| Compound Name | 2-Cyclohexen-1-one, 4,4,6-trimethyl- |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3 |
| Smiles | CC1CC(C=CC1=O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492