6-Acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one
PubChem CID: 538983
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| Compound Synonyms | 6-Acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one, IVKYPUBGDAPPGD-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVKYPUBGDAPPGD-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.519 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.611 |
| Compound Name | 6-Acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8226987999999997 |
| Inchi | InChI=1S/C12H18O2/c1-7-10-9(14)5-11(3,4)6-12(7,10)8(2)13/h7,10H,5-6H2,1-4H3 |
| Smiles | CC1C2C1(CC(CC2=O)(C)C)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients