(S)-2,2,6-Trimethylcyclohexanone
PubChem CID: 6992946
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| Compound Synonyms | 2,2,6-trimethyl-1-cyclohexanone, (S)-2,2,6-Trimethylcyclohexanone, SCHEMBL16359987, CHEBI:212570, (6S)-2,2,6-trimethylcyclohexan-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-2,2,6-trimethylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPVOLGVTNLDBFI-ZETCQYMHSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.015 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.169 |
| Compound Name | (S)-2,2,6-Trimethylcyclohexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2466011999999997 |
| Inchi | InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m0/s1 |
| Smiles | C[C@H]1CCCC(C1=O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients