(E)-1-(3,4-Dimethoxyphenyl)tetradec-4-en-3-one
PubChem CID: 91721159
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| Compound Synonyms | Methyl-[10]-shogaol, (E)-1-(3,4-Dimethoxyphenyl)tetradec-4-en-3-one, Methyl[10]-shogaol, Methyl [10-]-shogaol, Methyl (E)-[10]-shogaol, CHEBI:172570, KKRNHCNPKJGKDR-OUKQBFOZSA-N, 1-(3,4-Dimethoxyphenyl)-4-tetradecen-3-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from ginger (Zingiber officinale) [DFC]. Methyl-[10]-shogaol is found in ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(3,4-dimethoxyphenyl)tetradec-4-en-3-one |
| Nih Violation | True |
| Class | Benzene and substituted derivatives |
| Xlogp | 6.4 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Methoxybenzenes |
| Molecular Formula | C22H34O3 |
| Inchi Key | KKRNHCNPKJGKDR-OUKQBFOZSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | 1-(3,4-Dimethoxyphenyl)-4-tetradecen-3-one, Methyl[10]-shogaol |
| Substituent Name | O-dimethoxybenzene, Dimethoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | (E)-1-(3,4-Dimethoxyphenyl)tetradec-4-en-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C22H34O3/c1-4-5-6-7-8-9-10-11-12-13-20(23)16-14-19-15-17-21(24-2)22(18-19)25-3/h12-13,15,17-18H,4-11,14,16H2,1-3H3/b13-12+ |
| Smiles | CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)OC)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all