2-Ethylcyclohexanone
PubChem CID: 20474
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| Compound Synonyms | 2-ETHYLCYCLOHEXANONE, 4423-94-3, 2-ethylcyclohexan-1-one, Cyclohexanone, 2-ethyl-, MFCD00066306, 2-Ethyl-cyclohexanone, DTXSID101017021, NSC 163961, NSC163961, 2-ethyl-cyclohexan-1-one, SCHEMBL200410, CHEMBL330114, DTXCID50835283, EAA42394, AKOS009156519, AB02693, NSC-163961, AS-57405, SY185028, CS-0103893, EN300-79774, D97760 |
|---|---|
| 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 | CCCCCCCC6=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | WKYYYUWKFPFVEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-ethyl-cyclohexanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Ethylcyclohexanone |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3 |
| Smiles | CCC1CCCCC1=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712118