2,6-Ditert-Butylcyclohexa-2,5-Diene-1,4-Dione
Representations & DB's id
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| ChEBI: | CHEBI:89187 | |
|---|---|---|
| ChEMBL: | CHEMBL3185121 | |
| PubChem: | 12867 | |
| IUPAC: | 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione | |
| Standard InChI: | InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 | |
| Standard InChI Key: | RDQSIADLBQFVMY-UHFFFAOYSA-N | |
| SMILES: | O=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C | |
Molecular propeties
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| AlogP: | 3.08 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 1 | |
| Molecular Weight: | 220.15 | |
| Topological polar surface area: | 34.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.571 | |
| Number of carbons: | 14 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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