1-[2-(2-Hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]ethanone
PubChem CID: 162899083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NABSFUNMSPFPQT-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.294 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.903 |
| Compound Name | 1-[2-(2-Hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.987043057142857 |
| Inchi | InChI=1S/C18H22O3/c1-11(2)6-7-13-8-14(12(3)19)9-15-10-16(18(4,5)20)21-17(13)15/h6,8-10,20H,7H2,1-5H3 |
| Smiles | CC(=CCC1=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 Fraxinus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Source_db:cmaup_ingredients