4,4,7a-trimethyl-5H-1-benzofuran-2-one
PubChem CID: 15558330
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| Compound Synonyms | SCHEMBL6664619 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,7a-trimethyl-5H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C11H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGQSMHFBCKKQHB-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.87 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.468 |
| Compound Name | 4,4,7a-trimethyl-5H-1-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1987322 |
| Inchi | InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3 |
| Smiles | CC1(CC=CC2(C1=CC(=O)O2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients