3-Methylcyclohexanone, (-)-
PubChem CID: 7057964
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| Compound Synonyms | (S)-3-methylcyclohexanone, 24965-87-5, (3S)-3-methylcyclohexan-1-one, 3-Methylcyclohexanone, (-)-, UNII-CJE8VS4G3R, CJE8VS4G3R, (-)-3-methylcyclohexanone, Cyclohexanone, 3-methyl-, (S)-, (3s)-3-methylcyclohexanone, (-)-3-METHYL-1-CYCLOHEXANONE, (-)-(3S)-3-METHYLCYCLOHEXANONE, CYCLOHEXANONE, 3-METHYL-, (3S)-, (3S)-3-METHYLCYCLOHEXANONE, (-)-, CYCLOHEXANONE,3-METHYL-, (3S)-, SCHEMBL857124, (3S)-3-methyl-1-cyclohexanone, A832176, Q27275491 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-methylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJBOOUHRTQVGRU-LURJTMIESA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.731 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.218 |
| Compound Name | 3-Methylcyclohexanone, (-)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3985664 |
| Inchi | InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m0/s1 |
| Smiles | C[C@H]1CCCC(=O)C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients