Molecule ID: 184900

IUPAC Name: 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid

Description: The molecule is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).

SMILES: CCC(=O)C1C(=O)CC(C(=O)O)CC1=O

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

InChI: InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15)

Molecular Properties:
- Polar Surface Area: 88.5 Ų
- LogP: -0.4