(E)-4-(2,5,6,6-Tetramethylcyclohex-2-En-1-Yl)But-3-En-2-One
Representations & DB's id
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| ChEBI: | CHEBI:10284 | |
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| ChEMBL: | CHEMBL3183603 | |
| PubChem: | 5371002 | |
| IUPAC: | (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one | |
| Standard InChI: | InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ | |
| Standard InChI Key: | JZQOJFLIJNRDHK-CMDGGOBGSA-N | |
| SMILES: | CC(=O)/C=C/C1C(=CCC(C1(C)C)C)C | |
Molecular propeties
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| AlogP: | 3.76 | |
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| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 1 | |
| Molecular Weight: | 206.17 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.643 | |
| Number of carbons: | 14 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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