Cyclohexyl methyl ketone
PubChem CID: 13207
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| Compound Synonyms | 1-Cyclohexylethanone, 823-76-7, Cyclohexyl methyl ketone, 1-Cyclohexylethan-1-one, Acetylcyclohexane, Ethanone, 1-cyclohexyl-, 1-Acetylcyclohexane, Methyl cyclohexyl ketone, Cyclohexylethanone, Cyclohexane, acetyl-, Ketone, cyclohexyl methyl, Acetophenone, hexahydro-, 1-cyclohexyl-ethanone, Hexahydroacetophenone, NSC 16249, EINECS 212-517-0, MFCD00040418, UNII-U53404H6B8, Cyclohexylmethyl ketone, NSC-16249, U53404H6B8, c-C6H11COCH3, DTXSID40231674, 1-cyclohexylacetaldehyde, 1-Cyclohexylethanone #, 1-cyclohexyl-1-ethanone, CYCLOHEXYLMETHYLKETONE, SCHEMBL28019, CHEMBL5272368, Ethanone, 1-cyclohexyl-(9CI), SCHEMBL12891744, DTXCID70154165, CHEBI:195514, Ketone, cyclohexyl methyl (8CI), AAA82376, NSC16249, AKOS005206946, CS-W007597, PS-4108, SB12754, SY013522, NS00038193, EN300-20257, P10040, Q27290697, F0001-2108 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | CC=O)CCCCCC6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-cyclohexylethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | RIFKADJTWUGDOV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-cyclohexenyl methylketone, methyl cyclohexyl ketone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Cyclohexyl methyl ketone |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3 |
| Smiles | CC(=O)C1CCCCC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563