(4S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
PubChem CID: 5321182
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTUFHYHOPUHIKF-QFSRMBNQSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.328 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.336 |
| Compound Name | (4S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2249569999999996 |
| Inchi | InChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h5-6,8,11,13H,4H2,1-3H3/t6?,8-/m1/s1 |
| Smiles | CC1CC(=O)C(=C[C@H]1O)C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients