2-Cyclohexen-1-one, 2-(1-hydroxy-1-methylethyl)-5-methyl-, (5R)-
PubChem CID: 11062797
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| Compound Synonyms | 35736-66-4, DTXSID80453772, 2-Cyclohexen-1-one, 2-(1-hydroxy-1-methylethyl)-5-methyl-, (5R)-, DTXCID70404591, SNBPZAIQWQXUCR-SSDOTTSWSA-N, (-)-1R-8-Hydroxy-p-menth-4-en-3-one, 2-(1-Hydroxy-1-methylethyl)-5-methyl-2-cyclohexen-1-one #, (5R)-2-(2-HYDROXYPROPAN-2-YL)-5-METHYLCYCLOHEX-2-EN-1-ONE |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SNBPZAIQWQXUCR-SSDOTTSWSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Compound Name | 2-Cyclohexen-1-one, 2-(1-hydroxy-1-methylethyl)-5-methyl-, (5R)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.8250632 |
| Inchi | InChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3/t7-/m1/s1 |
| Smiles | C[C@@H]1CC=C(C(=O)C1)C(C)(C)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H16O2 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Cylleneum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients