Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate)

C₂₂H₃₈BaO₄CAS 17594-47-7503.87 g/mol

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Properties

Molecular formula: C₂₂H₃₈BaO₄
Molar mass: 503.87 g/mol
Exact mass: 504.1823 Da
logP: 3.40Crippen estimate
Polar surface area: 80.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2
Double bonds: Z, ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

17594-47-7

SMILES

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

InChIKey

NYBMVAOYALBBBH-ATMONBRVSA-L

InChI

InChI=1S/2C11H20O2.Ba/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7-;

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Names and synonyms

1 names

Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) hydrate

Work with Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate)

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II)14040-05-2Salt

Similar compounds

2,5-Di-tert-butyl-1,4-benzoquinone2460-77-732 % similar 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-332 % similar Zinc 2,2-dimethylpropanoate15827-10-831 % similar 3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinone2455-14-330 % similar Barium acetate543-80-630 % similar

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

Elsewhere

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