4-(Hydroxymethyl)furan-2-carbaldehyde
PubChem CID: 5318289
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 158360-01-1, 4-(hydroxymethyl)furan-2-carbaldehyde, 4-(Hydroxymethyl)-2-furancarboxaldehyde, 2-Furancarboxaldehyde, 4-(hydroxymethyl)-, DTXSID80415739, 4-Hydroxymethylfurfural, MFCD14584441, 4-(Hydroxymethyl)furfural, SCHEMBL934450, DTXCID10366588, AKOS015856400, SY273711, DB-064217, E89142 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 102.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(hydroxymethyl)furan-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C6H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYQBROOJXNICMZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -0.596 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.71 |
| Compound Name | 4-(Hydroxymethyl)furan-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.837999311111111 |
| Inchi | InChI=1S/C6H6O3/c7-2-5-1-6(3-8)9-4-5/h1,3-4,7H,2H2 |
| Smiles | C1=C(OC=C1CO)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phlomis Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients