(5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID: 162932170
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOKPDATZUBLDMG-PSASIEDQSA-N |
| Fcsp3 | 0.7 |
| Logs | 0.03 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.56 |
| Compound Name | (5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-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 | -0.8817569999999998 |
| Inchi | InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3/t8-,10-/m1/s1 |
| Smiles | CC1=CC[C@H](CC1=O)[C@@](C)(CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients