Molecule ID: 12001831

IUPAC Name: calcium;4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

Description: The molecule is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-).

SMILES: CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O.[Ca+2]

SELFIES: [C][C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2][=O].[Ca+2]

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

Molecular Properties:
- Polar Surface Area: 97.3 Ų
- LogP: nan