1-(2,6-Dihydroxy-4-methoxyphenyl)-1-hexanone
PubChem CID: 11957913
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DMPH, SCHEMBL13002149, XQQUKAGHLDAJGO-UHFFFAOYSA-N, 1-(2,6-dihydroxy-4-methoxyphenyl)-1-hexanone |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxyphenyl)hexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQQUKAGHLDAJGO-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.416 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.515 |
| Compound Name | 1-(2,6-Dihydroxy-4-methoxyphenyl)-1-hexanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2804310705882354 |
| Inchi | InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3 |
| Smiles | CCCCCC(=O)C1=C(C=C(C=C1O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients