4-(2,6,6-Trimethylcyclohexen-1-Yl)Butan-2-One
Representations & DB's id
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| ChEBI: | CHEBI:18015 | |
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| ChEMBL: | CHEMBL3188345 | |
| PubChem: | 519382 | |
| IUPAC: | 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one | |
| Standard InChI: | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 | |
| Standard InChI Key: | QJJDNZGPQDGNDX-UHFFFAOYSA-N | |
| SMILES: | CC(=O)CCC1=C(C)CCCC1(C)C | |
Molecular propeties
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| AlogP: | 3.88 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 1 | |
| Molecular Weight: | 194.17 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.769 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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