HuagongsheHuagongshe Chemistry Print Report · For research reference only
omega-Hydroxyisodillapiole
ω-Hydroxyisodillapiol · (E)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol · 2-Propen-1-ol, 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-, (2E)-
Identifiers & Physical Properties
| CAS No. | 38971-73-2 |
|---|---|
| Molecular formula | C12H14O5 |
| Average molar mass | 238.24 g/mol |
| Monoisotopic mass | 238.08412354 g/mol |
| SMILES | COc1c(/C=C/CO)cc2c(c1OC)OCO2 |
| InChIKey | SNICMNWLOMALIJ-ONEGZZNKSA-N |
| PubChem CID | 6241978 |
| ChEMBL | CHEMBL506422 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 57.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 4 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 268 |
| Boiling point | 381.9±37.0 °C(Predicted) |
| Density | 1.273±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 13.97±0.10(Predicted) |