CERIUM OCTANOATE

General Information

Mainterm	CERIUM OCTANOATE
CAS Reg.No.(or other ID)	7435-02-1
Regnum	175.300

From www.fda.gov

Computed Descriptors

2D Structure
CID	62122
IUPAC Name	cerium(3+);2-ethylhexanoate
InChI	InChI=1S/3C8H16O2.Ce/c31-3-5-6-7(4-2)8(9)10;/h37H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChI Key	GGVUYAXGAOIFIC-UHFFFAOYSA-K
Canonical SMILES	CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ce+3]
Molecular Formula	C24H45CeO6
Wikipedia	cerous 2-ethylhexanoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	569.734
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Complexity	93.9
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A A A A A A A A A A A A A g 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 Q 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 A A O 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	120.0
Monoisotopic Mass	569.227
Exact Mass	569.227
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

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	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Branched fatty acids Organic oxides Carboxylic acids Organic salts Carboxylic acid salts
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Branched fatty acid - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - 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