Ethanone, 1-[5-(hydroxymethyl)-2-furanyl]-
PubChem CID: 580381
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| Compound Synonyms | 55087-82-6, 5-Acetyl-2-furanmethanol, Ethanone, 1-[5-(hydroxymethyl)-2-furanyl]-, 1-(5-(Hydroxymethyl)furan-2-yl)ethanone, 1-(5-hydroxymethyl-furan-2-yl)-ethanone, 2-Acetyl-5-hydroxymethylfuran, SCHEMBL855399, DTXSID00342275, 1-(5-hydroxymethyl-furan-2-yl)ethanone, 1-[5-(Hydroxymethyl)-2-furyl]ethanone #, G79217 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-(hydroxymethyl)furan-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C7H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPUGXTIOWBWKJY-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -0.712 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.92 |
| Compound Name | Ethanone, 1-[5-(hydroxymethyl)-2-furanyl]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 140.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0413555999999997 |
| Inchi | InChI=1S/C7H8O3/c1-5(9)7-3-2-6(4-8)10-7/h2-3,8H,4H2,1H3 |
| Smiles | CC(=O)C1=CC=C(O1)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients