1-(3,4-Dimethoxyphenyl)decan-3-one
PubChem CID: 85807832
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl [6]-Paradol, WPGKEQMMTRTWDF-UHFFFAOYSA-N, 1-(3,4-Dimethoxyphenyl)decan-3-one, 3-Decanone, 1-(3,4-dimethoxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Methyl [6]-paradol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methyl [6]-paradol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl [6]-paradol can be found in ginger, which makes methyl [6]-paradol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)decan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPGKEQMMTRTWDF-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.324 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.993 |
| Compound Name | 1-(3,4-Dimethoxyphenyl)decan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8852263714285713 |
| Inchi | InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3 |
| Smiles | CCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all