1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
PubChem CID: 10921468
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWEBWMVKWDSYSS-VIFPVBQESA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0463979999999995 |
| Inchi | InChI=1S/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3/t9-/m0/s1 |
| Smiles | CCC(=O)C1=C(C[C@@H](CC1(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients