4'-Methoxymagnaldehyde B
PubChem CID: 23657448
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| Compound Synonyms | 4'-Methoxymagnaldehyde B, 4'-methoxymagnaledehyde B, CHEMBL401106, (E)-3-[4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)phenyl]prop-2-enal |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)phenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZEHOGWVYRVLOJ-GQCTYLIASA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -4.669 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.622 |
| Compound Name | 4'-Methoxymagnaldehyde B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.268206363636363 |
| Inchi | InChI=1S/C19H18O3/c1-3-5-16-13-15(8-10-19(16)22-2)17-12-14(6-4-11-20)7-9-18(17)21/h3-4,6-13,21H,1,5H2,2H3/b6-4+ |
| Smiles | COC1=C(C=C(C=C1)C2=C(C=CC(=C2)/C=C/C=O)O)CC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all