ZIRCONIUM NEODECANOATE

General Information

Mainterm	ZIRCONIUM NEODECANOATE
CAS Reg.No.(or other ID)	39049-04-2
Regnum	175.300

From www.fda.gov

Computed Descriptors

2D Structure
CID	6452472
IUPAC Name	7,7-dimethyloctanoate;zirconium(4+)
InChI	InChI=1S/4C10H20O2.Zr/c41-10(2,3)8-6-4-5-7-9(11)12;/h44-8H2,1-3H3,(H,11,12);/q;;;;+4/p-4
InChI Key	IJEFAHUDTLUXDY-UHFFFAOYSA-J
Canonical SMILES	CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Zr+4]
Molecular Formula	C40H76O8Zr

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	776.264
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Complexity	128.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D g C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y O C N A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	161.0
Monoisotopic Mass	774.459
Exact Mass	774.459
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	49
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Organic transition metal salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Branched fatty acids Organic oxides Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Branched fatty acid - Carboxylic acid salt - Organic transition metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

From ClassyFire