CALCIUM ISODECANOATE

General Information

Mainterm	CALCIUM ISODECANOATE
CAS Reg.No.(or other ID)	85896-51-1
Regnum	175.300

From www.fda.gov

Computed Descriptors

2D Structure
CID	23173774
IUPAC Name	calcium;8-methylnonanoate
InChI	InChI=1S/2C10H20O2.Ca/c21-9(2)7-5-3-4-6-8-10(11)12;/h29H,3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChI Key	IJLZZQNBVXXIBD-UHFFFAOYSA-L
Canonical SMILES	CC(C)CCCCCCC(=O)[O-].CC(C)CCCCCCC(=O)[O-].[Ca+2]
Molecular Formula	C20H38CaO4

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	382.598
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	12
Complexity	114.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O 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 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 O C M 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	80.3
Monoisotopic Mass	382.24
Exact Mass	382.24
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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	3

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