CALCIUM ISOSTEARATE

General Information

Mainterm	CALCIUM ISOSTEARATE
CAS Reg.No.(or other ID)	59963-30-3
Regnum	176.170

From www.fda.gov

Computed Descriptors

2D Structure
CID	6453880
IUPAC Name	calcium;16-methylheptadecanoate
InChI	InChI=1S/2C18H36O2.Ca/c21-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h217H,3-16H2,1-2H3,(H,19,20);/q;;+2/p-2
InChI Key	YFPZYGHCFMOTQL-UHFFFAOYSA-L
Canonical SMILES	CC(C)CCCCCCCCCCCCCCC(=O)[O-].CC(C)CCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
Molecular Formula	C36H70CaO4
Wikipedia	calcium isostearate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	607.03
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	28
Complexity	206.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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	606.49
Exact Mass	606.49
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
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	Long-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	Long-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Carboxylic acid salt - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire