(3Z)-3-butylidene-4-hydroxy-2-benzofuran-1(3H)-one
PubChem CID: 642373
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| Compound Synonyms | (3Z)-3-butylidene-4-hydroxy-2-benzofuran-1(3H)-one, SCHEMBL17552282, 1(3H)-isobenzofuranone, 3-butylidene-4-hydroxy-, (3Z)-, 1(3H)-Isobenzofuranone, 3-butylidene-4-hydroxy-, (Z)- (9CI), InChI=1/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3/b10-7 |
|---|---|
| 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 | (3Z)-3-butylidene-4-hydroxy-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCZPMYNMCGYTCA-YFHOEESVSA-N |
| Fcsp3 | 0.25 |
| Logs | -0.103 |
| Rotatable Bond Count | 2.0 |
| Logd | -2.523 |
| Compound Name | (3Z)-3-butylidene-4-hydroxy-2-benzofuran-1(3H)-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.053095 |
| Inchi | InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3/b10-7- |
| Smiles | CCC/C=C\1/C2=C(C=CC=C2O)C(=O)O1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients