3-Oxo-beta-damascone
PubChem CID: 15624536
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| Compound Synonyms | 3-Oxo-beta-damascone, 4-Oxo-.beta.-damascone, IVBOBZYOBZBYMI-AATRIKPKSA-N, NS00113935 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | 3-oxo-beta-damascone is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-oxo-beta-damascone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-oxo-beta-damascone can be found in common grape, which makes 3-oxo-beta-damascone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbonyl compounds |
| Molecular Formula | C13H18O2 |
| Inchi Key | IVBOBZYOBZBYMI-AATRIKPKSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-oxo-b-Damascone, 3-oxo-Β-damascone |
| Compound Name | 3-Oxo-beta-damascone |
| Kingdom | Organic compounds |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3/b6-5+ |
| Smiles | C/C=C/C(=O)C1=C(CC(=O)CC1(C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Cyclohexenones |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all