4-Hydroxy-3-[(4-hydroxyphenyl)methyl]benzaldehyde
PubChem CID: 11276243
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| Compound Synonyms | 4-hydroxy-3-[(4-hydroxyphenyl)methyl]benzaldehyde, 853233-62-2, 4-hydroxy-3-(4-hydroxybenzyl)benzaldehyde, AS-77950, D94318 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-[(4-hydroxyphenyl)methyl]benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C14H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNQWLVZLQOKLSQ-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -2.949 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.328 |
| Compound Name | 4-Hydroxy-3-[(4-hydroxyphenyl)methyl]benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.217484341176471 |
| Inchi | InChI=1S/C14H12O3/c15-9-11-3-6-14(17)12(8-11)7-10-1-4-13(16)5-2-10/h1-6,8-9,16-17H,7H2 |
| Smiles | C1=CC(=CC=C1CC2=C(C=CC(=C2)C=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients