1-(2,6,6-Trimethyl-1,3-Cyclohexadien-1-Yl)-2-Buten-1-One
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL3733030 | |
| PubChem: | 5366074 | |
| IUPAC: | (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one | |
| Standard InChI: | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ | |
| Standard InChI Key: | POIARNZEYGURDG-FNORWQNLSA-N | |
| SMILES: | C/C=C/C(=O)C1=C(C)C=CCC1(C)C | |
Molecular propeties
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| AlogP: | 3.43 | |
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| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 1 | |
| Molecular Weight: | 190.14 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.462 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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