1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxybutanedioic acid;hexanedioic acid;iron;hydrate

2.1.2 InChI

InChI=1S/C6H10O4.C4H6O6.Fe.H2O/c7-5(8)3-1-2-4-6(9)10;5-1(3(7)8)2(6)4(9)10;;/h1-4H2,(H,7,8)(H,9,10);1-2,5-6H,(H,7,8)(H,9,10);;1H2

2.1.3 InChI Key

HPIRDVUGKUKSJB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCC(=O)O)CC(=O)O.C(C(C(=O)O)O)(C(=O)O)O.O.[Fe]

2.2 Create Date

2018-07-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈FeO₁₁
Molecular Weight	370.09 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	0
Exact Mass	370.019847 g/mol
Monoisotopic Mass	370.019847 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	323
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4

Iron Hydroxide Adipate Tartrate