1-[5-Acetyl-2-(2-hydroxypropan-2-yl)-1-benzofuran-7-yl]-3-methylbut-2-en-1-one
PubChem CID: 162877460
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-acetyl-2-(2-hydroxypropan-2-yl)-1-benzofuran-7-yl]-3-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZECJSBAJIZYAJY-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.932 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.476 |
| Compound Name | 1-[5-Acetyl-2-(2-hydroxypropan-2-yl)-1-benzofuran-7-yl]-3-methylbut-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5553220727272725 |
| Inchi | InChI=1S/C18H20O4/c1-10(2)6-15(20)14-8-12(11(3)19)7-13-9-16(18(4,5)21)22-17(13)14/h6-9,21H,1-5H3 |
| Smiles | CC(=CC(=O)C1=C2C(=CC(=C1)C(=O)C)C=C(O2)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients