4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
PubChem CID: 5280654
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| Compound Synonyms | 4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, FEMA no. 4661, 1O6H4GI83P, UNII-1O6H4GI83P, 24427-77-8, (+/-)-6-Hydroxy-3-oxo-alpha-ionol, 4-(1-Hydroxy-4-keto-2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol, 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-buten-1-yl)-3,5,5-trimethyl-, 2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-, 4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one, 4-hydroxy-4-(3.xi.-hydroxy-1-butenyl)-3,5,5-trimethylcyclohex-2-en-1-one, 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one, CHEBI:28258, MEGxp0_000242, SCHEMBL4013839, SCHEMBL10931697, ACon1_002228, AKOS032948823, NCGC00179700-01, C04166, Q27103586, 2-Cyclohexen-1-one-4-ol, 3,5,5-trimethyl, 4-(3-hydroxy-1-butenyl) |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KPQMCAKZRXOZLB-AATRIKPKSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | (6S,9R)-6-Hydroxy-3-oxo-alpha-ionol, Blumenol A, Vomifoliol |
| Heavy Atom Count | 16.0 |
| Compound Name | 4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one |
| Description | Vomifoliol, also known as (+/-)-6-hydroxy-3-oxo-alpha-ionol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Vomifoliol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vomifoliol is a fruity tasting compound found in common grape, which makes vomifoliol a potential biomarker for the consumption of this food product. |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+ |
| Smiles | CC1=CC(=O)CC(C1(/C=C/C(C)O)O)(C)C |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C13H20O3 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all