3-(Butan-2-ylidene)isobenzofuran-1(3H)-one
PubChem CID: 13762449
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| Compound Synonyms | SCHEMBL19244131, 3-(Butan-2-ylidene)isobenzofuran-1(3H)-one, 114259-19-7 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | QHZQHIXQULVPHW-FLIBITNWSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | 3-(Butan-2-ylidene)isobenzofuran-1(3H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.084 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.22 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-butan-2-ylidene-2-benzofuran-1-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.318244057142857 |
| Inchi | InChI=1S/C12H12O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-7H,3H2,1-2H3/b11-8- |
| Smiles | CC/C(=C\1/C2=CC=CC=C2C(=O)O1)/C |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C12H12O2 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients