4-O-Benzylsinapaldehyde
PubChem CID: 11781494
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| Compound Synonyms | 4-O-Benzylsinapaldehyde, CHEMBL464891, SCHEMBL6584338 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZEMVIIHYVFXDH-RMKNXTFCSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.043 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.259 |
| Compound Name | 4-O-Benzylsinapaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.502431963636364 |
| Inchi | InChI=1S/C18H18O4/c1-20-16-11-15(9-6-10-19)12-17(21-2)18(16)22-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b9-6+ |
| Smiles | COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)/C=C/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients