alpha-3-Oxo-damascone
PubChem CID: 157010025
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| Compound Synonyms | alpha-3-Oxo-damascone |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CATMHDIEBOVJJJ-FYJFLYSWSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | alpha-3-Oxo-damascone |
| Description | Alpha-3-oxo-damascone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-3-oxo-damascone can be found in common grape, which makes alpha-3-oxo-damascone a potential biomarker for the consumption of this food product. |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1 |
| Smiles | C/C=C/C(=O)[C@@H]1C(=CC(=O)CC1(C)C)C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C13H18O2 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all