4-(3-Hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 15624538
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| Compound Synonyms | 54265-20-2, DTXSID50575970, ZYHHDRRWYJNBAN-UHFFFAOYSA-N, 4-(3-Hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one, 9-Hydroxymegastigma-4,6,7-trien-3-one, Megastigma-4,6,7-trien-3-one, 9-hydroxy |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | ZYHHDRRWYJNBAN-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | 9-HYDROXY-MEGASTIGM-4,6,7-TRIEN-3-ONE |
| Heavy Atom Count | 15.0 |
| Compound Name | 4-(3-Hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one |
| Description | 9-hydroxymegastigma-4,6,7-trien-3-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 9-hydroxymegastigma-4,6,7-trien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 9-hydroxymegastigma-4,6,7-trien-3-one can be found in common grape, which makes 9-hydroxymegastigma-4,6,7-trien-3-one 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 | 366.0 |
| 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 | 0.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3 |
| Smiles | CC1=CC(=O)CC(C1=C=CC(C)O)(C)C |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H18O2 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all