Magnaldehyde
PubChem CID: 5319189
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| Compound Synonyms | Magnaldehyde D, 93753-33-4, magnaldehyde, 4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde, MagnaldehydeD, Magnolignan D, CHEMBL550166, SCHEMBL18838063, 2,2'-Dihydroxy-5'-(2-propenyl)-1,1'-biphenyl-5-carbaldehyde, TDA75333, AKOS040762016, FS-8727, CS-0023915, 3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-benzaldehyde |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C16H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDWYPRNOEMXUNA-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.634 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.148 |
| Compound Name | Magnaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.743035421052631 |
| Inchi | InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=O)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all