(3E)-3-(2-hydroxybutylidene)-2-benzofuran-1-one
PubChem CID: 101621396
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-(2-hydroxybutylidene)-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAGLCXMIVOLFJJ-YRNVUSSQSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.38 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.657 |
| Compound Name | (3E)-3-(2-hydroxybutylidene)-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4608949999999994 |
| Inchi | InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3/b11-7+ |
| Smiles | CCC(/C=C/1\C2=CC=CC=C2C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients