chempirical

Calcium β-hydroxy-β-methylbutyrate

C10H18CaO6CAS 135236-72-5274.33 g/mol

Open in Covalent MOL file
HOO−OHOO−OCa2+
AlcoholCarboxylic acid

Properties

Molecular formula
C10H18CaO6
Molar mass
274.33 g/mol
Exact mass
274.0729 Da
logP
-0.15Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
135236-72-5
SMILES
CC(C)(O)CC([O-])=O.CC(C)(O)CC([O-])=O.[Ca+2]
InChIKey
YZHOZVWZUXBPMD-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3.Ca/c1-5(2,8)3-4(6)7;/h8H,3H2,1-2H3,(H,6,7);

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Names and synonyms

2 names
  • Butanoic acid, 3-hydroxy-3-methyl-, calcium salt (2:1)
  • Calcium 3-hydroxy-3-methylbutanoate

Work with Calcium β-hydroxy-β-methylbutyrate

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

Calcium citrate813-94-552 % similar Calcium citrate tetrahydrate5785-44-447 % similar 3-Hydroxyisovaleric acid625-08-147 % similar Calcium propanoate4075-81-445 % similar Calcium butyrate5743-36-242 % similar Cupric citrate866-82-041 % similar Micro-green10024-66-540 % similar Iron citrate2338-05-840 % similar

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

Elsewhere

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