Molecule ID: 92421

IUPAC Name: ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate

Description: The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.

SMILES: CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1

SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][=N]

InChI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 0.9