chempirical

Calcium α-ketoisocaproate

C12H18CaO6CAS 51828-95-6298.35 g/mol

Open in Covalent MOL file
OO−OOO−OCa2+
Carboxylic acidKetone

Properties

Molecular formula
C12H18CaO6
Molar mass
298.35 g/mol
Exact mass
298.0729 Da
logP
0.31Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
51828-95-6
SMILES
CC(C)CC(=O)C([O-])=O.CC(C)CC(=O)C([O-])=O.[Ca+2]
InChIKey
YJAKVPKJJMFDNW-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3.Ca/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);

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

Names and synonyms

6 names
  • Pentanoic acid, 4-methyl-2-oxo-, calcium salt (2:1)
  • Pentanoic acid, 4-methyl-2-oxo-, calcium salt
  • α-Ketoisocaproic acid calcium salt
  • Calcium α-oxoisocaproate
  • Keto-Leucine calcium
  • α-Ketoleucine calcium

Work with Calcium α-ketoisocaproate

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

Sodium α-ketoisocaproate4502-00-578 % similar Calcium 2-oxoglutarate71686-01-652 % similar α-Ketovaline calcium salt51828-94-545 % similar Alpha-ketoisocaproic acid816-66-045 % similar Calcium oxalate (1:1)563-72-444 % similar Phenylpyroracemic acid calcium salt51828-93-442 % similar Sodium 2-oxobutyrate2013-26-541 % similar Calcium pyruvate52009-14-040 % similar

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

Same formula

Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-51828-96-7 Calcium 3-methyl-2-oxopentanoate66872-75-1

Elsewhere

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