1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-
PubChem CID: 11074544
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| Compound Synonyms | 74459-23-7, 1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-, DTXSID10454277, 4-hydroxy-3-butylphthalide, 3-butyl-4-hydroxyphthalide, SCHEMBL3986357, DTXCID00405096, 3-butyl-4-hydroxyisobenzofuran-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-4-hydroxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQSVHBFDZXZENO-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.759 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.409 |
| Compound Name | 1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7538941999999995 |
| Inchi | InChI=1S/C12H14O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-6,10,13H,2-3,7H2,1H3 |
| Smiles | CCCCC1C2=C(C=CC=C2O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients