Prohexadione calcium

C₁₀H₁₂O₅CAS 127277-53-6212.20 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₀H₁₂O₅
Molar mass: 212.20 g/mol
Exact mass: 212.0685 Da
logP: -0.59Crippen estimate
Polar surface area: 88.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

H412 Harmful to aquatic life with long lasting effects82.4% of notifiers

Aggregated from 34 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number

127277-53-6

SMILES

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

InChIKey

BUCOQPHDYUOJSI-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt (2:1:1)
Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxopropyl)-, ion(1-), calcium, calcium salt
BX 112
Viviful
BAS 125
Apogee
BAS 125W
Regalis
Ca-prohexadione
A 1699DF
Calcium 3-hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylate

Work with Prohexadione calcium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methylenecyclobutanecarboxylic acid15760-36-848 % similar 3-Oxocyclobutanecarboxylic acid23761-23-147 % similar 2-Ethylbutanoic acid88-09-547 % similar Propane-1,2,3-tricarboxylic acid99-14-945 % similar 3,5-Dioxocyclohexanecarboxylic acid42858-60-644 % similar Valproic acid99-66-144 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-741 % similar Cyclopropanecarboxylic acid1759-53-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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