Calcium 4-methyl-2-hydroxypentanoate

C₁₂H₂₂CaO₆CAS 93778-33-7302.38 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₂H₂₂CaO₆
Molar mass: 302.38 g/mol
Exact mass: 302.1042 Da
logP: 0.10Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Identifiers

CAS number

93778-33-7

SMILES

CC(C)CC(O)C([O-])=O.CC(C)CC(O)C([O-])=O.[Ca+2]

InChIKey

KAVLLMCTVOLYGI-UHFFFAOYSA-N

InChI

InChI=1S/C6H12O3.Ca/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);

Weigh it out

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

Names and synonyms

2 names

Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1), (±)-

Work with Calcium 4-methyl-2-hydroxypentanoate

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

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

Elsewhere

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