CALCIUM CAPRYLATE

General Information

Mainterm	CALCIUM CAPRYLATE
Doc Type	NUL
CAS Reg.No.(or other ID)	6107-56-8
Regnum	175.300 172.863

From www.fda.gov

Computed Descriptors

2D Structure
CID	16610
IUPAC Name	calcium;octanoate
InChI	InChI=1S/2C8H16O2.Ca/c21-2-3-4-5-6-7-8(9)10;/h22-7H2,1H3,(H,9,10);/q;;+2/p-2
InChI Key	NDWWLJQHOLSEHX-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ca+2]
Molecular Formula	C16H30CaO4
Wikipedia	calcium octanoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	326.49
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Complexity	83.7
CACTVS Substructure Key Fingerprint	A A A D c e 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 C A 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 K C 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 = =
Topological Polar Surface Area	80.3
Monoisotopic Mass	326.177
Exact Mass	326.177
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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 Straight chain fatty acids Organic oxides Carboxylic acids Carboxylic acid salts
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Straight chain fatty acid - Carboxylic acid salt - Organic calcium 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