Bariumbis(2,2,6,6-tetramethyl-3,5-heptanedionate)hydrate

Catalog Number	ACM143457812
CAS	143457-81-2
Synonyms	Barium(2+);(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate;hydrate
Molecular Weight	521.88
Molecular Formula	C22H40BaO5
Canonical SMILES	CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].O.[Ba+2]
InChI	InChI=1S/2C11H20O2.Ba.H2O/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;1H2/q;+2;/p-2/b2*8-7-;
InChI Key	VCALGUJWYYNHDY-ZJCTYWPYSA-L
Purity	97%
Exact Mass	522.192821
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isomeric 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.O.[Ba+2]
Monoisotopic Mass	522.192821
Rotatable Bond Count	6
Topological Polar Surface Area	81.3 Ų