2,6-Dimethylcyclohexanone
PubChem CID: 17780
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,6-DIMETHYLCYCLOHEXANONE, 2816-57-1, 2,6-Dimethylcyclohexan-1-one, Cyclohexanone, 2,6-dimethyl-, NSC 5291, EINECS 220-570-6, MFCD00001637, 2,6-dimethyl cyclohexanone, 2,6-Dimethylcyclohexanone,c&t, DTXSID30863029, 2,6-Dimethylcyclohexanone cis + trans, NSC5291, Cyclohexanone,6-dimethyl-, 2,6-dimethyl-cyclohexanone, SCHEMBL83778, 2,6-dimethyl-cyclohexan-1-one, DTXCID80811712, NSC-5291, Cyclohexanone, 2,6-dimethyl-(8CI), AKOS000120707, 2,6-Dimethylcyclohexanone, cis + trans, LS-13474, SY048427, Cyclohexanone, 2,6-dimethyl-(8CI)(9CI), DB-067889, CS-0215006, D1280, NS00048735, EN300-21337, 2,6-Dimethyl cyclohexanone, mixture of isomers, D89826, 2,6-Dimethyl cyclohexanone mixture of cis and trans, F8881-2085, 220-570-6 |
|---|---|
| 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 | O=CCC)CCCC6C |
| 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 | 106.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | AILVYPLQKCQNJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,6-dimethyl cyclohexanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,6-Dimethylcyclohexanone |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3 |
| Smiles | CC1CCCC(C1=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023