4'-Methoxymagnaldehyde E
PubChem CID: 23657447
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| Compound Synonyms | 4'-Methoxymagnaldehyde E, 4'-methoxymagnaledehyde E, CHEMBL253759, 4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)benzaldehyde |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNUXJXJQNIRFQB-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.295 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.311 |
| Compound Name | 4'-Methoxymagnaldehyde E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 268.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9485343999999993 |
| Inchi | InChI=1S/C17H16O3/c1-3-4-14-10-13(6-8-17(14)20-2)15-9-12(11-18)5-7-16(15)19/h3,5-11,19H,1,4H2,2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C=CC(=C2)C=O)O)CC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all