(4R)-4-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 101888346
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4646936 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOADCBWDOHUNSF-JTQLQIEISA-N |
| Fcsp3 | 0.7 |
| Logs | -1.588 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.965 |
| Compound Name | (4R)-4-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7083569999999999 |
| Inchi | InChI=1S/C10H16O3/c1-7-4-8(12)5-9(2,3)10(7,13)6-11/h4,11,13H,5-6H2,1-3H3/t10-/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@@]1(CO)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients