Bicyclo[3.3.0]oct-1(2)-en-3-one
PubChem CID: 578893
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| Compound Synonyms | Bicyclo[3.3.0]oct-1(2)-en-3-one, 4,5,6,6a-tetrahydro-1H-pentalen-2-one, SCHEMBL1867176, OWBPKUZFLHCXCR-UHFFFAOYSA-N, Bicyclo[3.3.0]oct-1-en-3-one, bicyclo-[3.3.0]-1-octene-3-one, 3a,4,5,6-Tetrahydro-2(3H)-pentalenone, 4,5,6,6a-Tetrahydro-2(1H)-pentalenone, 3a,4,5,6-Tetrahydro-2(3H)-pentalenone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,6,6a-tetrahydro-1H-pentalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C8H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWBPKUZFLHCXCR-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.649 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.9 |
| Compound Name | Bicyclo[3.3.0]oct-1(2)-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2274353999999998 |
| Inchi | InChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2 |
| Smiles | C1CC2CC(=O)C=C2C1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients