(4Z)-4-[(3R)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 102069955
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| Compound Synonyms | CHEMBL4216410 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4Z)-4-[(3R)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHWWVZZGBLPJPW-HAAVITCDSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.793 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.751 |
| Compound Name | (4Z)-4-[(3R)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0074661999999996 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+/t10-/m1/s1 |
| Smiles | CC\1=CC(=O)CC(/C1=C/C[C@@H](C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients