4-methoxymagnaldehyde B
PubChem CID: 24796111
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| Compound Synonyms | 4-Methoxymagnaldehyde B, CHEBI:66705, 5'-allyl-2'-hydroxyphenyl-4-methoxy-3-cinnamic aldehyde, (2E)-3-(5'-allyl-2'-hydroxy-4-methoxybiphenyl-3-yl)acrylaldehyde, (2E)-3-[2'-hydroxy-4-methoxy-5'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enal, (2E)-3-(2'-hydroxy-4-methoxy-5'-(prop-2-en-1-yl)biphenyl-3-yl)prop-2-enal, Q27135327, (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C19H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDSJHKVGVLTIBI-GQCTYLIASA-N |
| Fcsp3 | 0.1052631578947368 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 4-methoxymagnaldehyde B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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/c1-3-5-14-7-9-18(21)17(12-14)15-8-10-19(22-2)16(13-15)6-4-11-20/h3-4,6-13,21H,1,5H2,2H3/b6-4+ |
| Smiles | COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)/C=C/C=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients