1,2-Cyclohexanedicarboxylic acid, calcium salt (1:1, (1R, 2S-rel-

General Information

Mainterm	1,2-Cyclohexanedicarboxylic acid, calcium salt (1:1, (1R, 2S-rel-
CAS Reg.No.(or other ID)	491589-22-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	67202838
IUPAC Name	calcium;(1S,2R)-cyclohexane-1,2-dicarboxylate
InChI	InChI=1S/C8H12O4.Ca/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);/q;+2/p-2/t5-,6+;
InChI Key	XXHCQZDUJDEPSX-KNCHESJLSA-L
Canonical SMILES	C1CCC(C(C1)C(=O)[O-])C(=O)[O-].[Ca+2]
Molecular Formula	C8H10CaO4
Wikipedia	calcium cis-1,2-cyclohexanedicarboxylate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	210.242
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	166.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w 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 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 H L y K C O g A A A A A A A A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	80.3
Monoisotopic Mass	210.02
Exact Mass	210.02
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	2
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	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Organic calcium salts Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic calcium salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Organic cation - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

From ClassyFire