1,5-Pentanedicarboxylic acid, calcium salt

General Information

Mainterm	1,5-Pentanedicarboxylic acid, calcium salt
CAS Reg.No.(or other ID)	19455-79-9
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	71587031
IUPAC Name	calcium;heptanedioate
InChI	InChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2
InChI Key	USYJXNNLQOTDLW-UHFFFAOYSA-L
Canonical SMILES	C(CCC(=O)[O-])CCC(=O)[O-].[Ca+2]
Molecular Formula	C7H10CaO4
Wikipedia	calcium pimelate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	198.231
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	114.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A 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 C 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	198.02
Exact Mass	198.02
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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	2

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 Carbonyl compounds Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic calcium salt - 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