1-(3,4-Dimethoxyphenyl)-5-hydroxydecan-3-one
PubChem CID: 71391212
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| Compound Synonyms | 1-(3,4-Dimethoxyphenyl)-5-hydroxydecan-3-one, 61914-52-1, Methylgingerol, CHEMBL3884952, Me-[6]-Gingerol, SCHEMBL20668217, DTXSID00813091, CHEBI:172536, CTGAPJBPSCUFRO-UHFFFAOYSA-N, BDBM50210058, DS-019876, 1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Description | Present in ginger. Methylgingerol is found in herbs and spices and ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P09960 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Molecular Formula | C18H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTGAPJBPSCUFRO-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | Methylgingerol |
| Substituent Name | O-dimethoxybenzene, Dimethoxybenzene, Fatty alcohol, Phenol ether, Anisole, Alkyl aryl ether, Fatty acyl, Beta-hydroxy ketone, Beta-ketoaldehyde, Secondary alcohol, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | 1-(3,4-Dimethoxyphenyl)-5-hydroxydecan-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.3889097818181817 |
| Inchi | InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3 |
| Smiles | CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dimethoxybenzenes |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all