3,5,5-Trimethylcyclohex-2-En-1-One
Representations & DB's id
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| ChEBI: | CHEBI:34800 | |
|---|---|---|
| ChEMBL: | CHEMBL1882894 | |
| PubChem: | 6544 | |
| IUPAC: | 3,5,5-trimethylcyclohex-2-en-1-one | |
| Standard InChI: | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 | |
| Standard InChI Key: | HJOVHMDZYOCNQW-UHFFFAOYSA-N | |
| SMILES: | CC1=CC(=O)CC(C1)(C)C | |
Molecular propeties
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| AlogP: | 2.32 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 1 | |
| Molecular Weight: | 138.1 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 9 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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