(4s)-4-Hydroxy-3,5,5-trimethylcyclohex-2-enone
PubChem CID: 11367121
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| Compound Synonyms | SCHEMBL14458137, (4s)-4-hydroxy-3,5,5-trimethylcyclohex-2-enone |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C9H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLDREDRZMOWDOA-MRVPVSSYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.67 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.336 |
| Compound Name | (4s)-4-Hydroxy-3,5,5-trimethylcyclohex-2-enone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1299957999999999 |
| Inchi | InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3/t8-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@@H]1O)(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