(E)-4-[5-(Hydroxymethyl)-2-furanyl]-3-butene-2-one
PubChem CID: 24861973
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| Compound Synonyms | (E)-4-[5-(Hydroxymethyl)-2-furanyl]-3-butene-2-one, SCHEMBL1189823, SCHEMBL1189825, (e)-4-(5-(hydroxymethyl)furan-2-yl)but-3-en-2-one |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C9H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCGIQKXMUQPTPR-NSCUHMNNSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.861 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.306 |
| Compound Name | (E)-4-[5-(Hydroxymethyl)-2-furanyl]-3-butene-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.157024533333333 |
| Inchi | InChI=1S/C9H10O3/c1-7(11)2-3-8-4-5-9(6-10)12-8/h2-5,10H,6H2,1H3/b3-2+ |
| Smiles | CC(=O)/C=C/C1=CC=C(O1)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients