4-(2,2,6-Trimethyl-bicyclo[4.1.0]hept-1-yl)-butan-2-one
PubChem CID: 591249
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | QJLADZFQJGPLJJ-UHFFFAOYSA-N, 4-(2,2,6-trimethyl-bicyclo(4,1,0) hept-1-yl)-butan-2-one, 4-(2,2,6-Trimethyl-bicyclo[4.1.0]hept-1-yl)-butan-2-one, 4-(2,2,6-Trimethylbicyclo[4.1.0]hept-1-yl)-2-butanone # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,2,6-trimethyl-1-bicyclo[4.1.0]heptanyl)butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C14H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJLADZFQJGPLJJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.418 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.368 |
| Compound Name | 4-(2,2,6-Trimethyl-bicyclo[4.1.0]hept-1-yl)-butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.397039 |
| Inchi | InChI=1S/C14H24O/c1-11(15)6-9-14-10-13(14,4)8-5-7-12(14,2)3/h5-10H2,1-4H3 |
| Smiles | CC(=O)CCC12CC1(CCCC2(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients