2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl-
PubChem CID: 572122
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| Compound Synonyms | 17429-35-5, 2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl-, 4-Ethyl-3,4-dimethyl-2,5-cyclohexadien-1-one, 4-ethyl-3,4-dimethylcyclohexa-2,5-dien-1-one, DTXSID30341296, DTXCID50292377, CQBBARRJOASBCR-UHFFFAOYSA-N, 4-Ethyl-3,4-dimethyl-2,5-cyclohexadien-1-one # |
|---|---|
| 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 |
| Deep Smiles | CCCC)C=CC=O)C=C6C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethyl-3,4-dimethylcyclohexa-2,5-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | O=C1C=CCC=C1 |
| Inchi Key | CQBBARRJOASBCR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,5-cyclohexadien-1-one,4-ethyl-3,4-dimethyl |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)C=CC1 |
| Compound Name | 2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl- |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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/C10H14O/c1-4-10(3)6-5-9(11)7-8(10)2/h5-7H,4H2,1-3H3 |
| Smiles | CCC1(C=CC(=O)C=C1C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4