2-Oxabicyclo[2.2.2]octane
PubChem CID: 22508510
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| Compound Synonyms | 2-oxabicyclo[2.2.2]octane, 280-39-7, 2-Oxabicyclo(2.2.2)octane, SCHEMBL27689, SCHEMBL24828754, DTXSID201312090 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.4 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxabicyclo[2.2.2]octane |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CONVAEXWACQJSA-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.339 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.593 |
| Compound Name | 2-Oxabicyclo[2.2.2]octane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4048664 |
| Inchi | InChI=1S/C7H12O/c1-3-7-4-2-6(1)5-8-7/h6-7H,1-5H2 |
| Smiles | C1CC2CCC1CO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients