3-Butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
PubChem CID: 11264524
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL11967659 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UGROTEPUQKOPNU-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.85 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.424 |
| Compound Name | 3-Butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5742879999999997 |
| Inchi | InChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3 |
| Smiles | CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients