(4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 11105753
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| Compound Synonyms | CHEMBL4643017 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KURIDZCRFQNRTO-SECBINFHSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.583 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.176 |
| Compound Name | (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2895632 |
| Inchi | InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3/t9-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@@H]1CO)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients