3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID: 5321252
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 | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPZGLXVGANTPTC-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.382 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.421 |
| Compound Name | 3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9285933999999996 |
| Inchi | InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 |
| Smiles | CCCCC1C2=C(C=CCC2O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients