Butylidene dihydrophthalide
PubChem CID: 91752777
Connections displayed (default: 10).
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| Compound Synonyms | Butylidene dihydrophthalide, HYBKZIMAEUOFDE-FLIBITNWSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C12H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYBKZIMAEUOFDE-FLIBITNWSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.815 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.174 |
| Compound Name | Butylidene dihydrophthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7649003999999997 |
| Inchi | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3/b11-8- |
| Smiles | CCC/C=C\1/C2CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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