2-Cyclohexen-1-one, 3,6,6-trimethyl-
PubChem CID: 141033
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| Compound Synonyms | 2-Cyclohexen-1-one, 3,6,6-trimethyl-, 23438-77-9, 3,6,6-trimethylcyclohex-2-en-1-one, NSC246156, 3,6,6-Trimethyl-2-cyclohexen-1-one, SCHEMBL959235, DKUDUXARZQESDM-UHFFFAOYSA-, DTXSID10177994, 3,6,6-trimethyl-2-cyclohexenone, NSC 246156, NSC-246156, 2-Cyclohexen-1-one,3,6,6-trimethyl-, DS-013171, InChI=1/C9H14O/c1-7-4-5-9(2,3)8(10)6-7/h6H,4-5H2,1-3H3 |
|---|---|
| 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 | CC=CC=O)CCC6))C)C |
| 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 | 187.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,6-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | DKUDUXARZQESDM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,6,6-trimethyl-2-cyclohexen-1-one |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | 2-Cyclohexen-1-one, 3,6,6-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O/c1-7-4-5-9(2,3)8(10)6-7/h6H,4-5H2,1-3H3 |
| Smiles | CC1=CC(=O)C(CC1)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 2. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588