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2D Structure
Also known as: Nsc-245298, Nsc245298
Molecular Formula
C6H8O4Zn+2
Molecular Weight
209.5  g/mol
InChI Key
PZCCXPJZQMLWGM-BJILWQEISA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
zinc;(E)-4-ethoxy-4-oxobut-2-enoic acid
2.1.2 InChI
InChI=1S/C6H8O4.Zn/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+2/b4-3+;
2.1.3 InChI Key
PZCCXPJZQMLWGM-BJILWQEISA-N
2.1.4 Canonical SMILES
CCOC(=O)C=CC(=O)O.[Zn+2]
2.1.5 Isomeric SMILES
CCOC(=O)/C=C/C(=O)O.[Zn+2]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Nsc-245298

2. Nsc245298

2.3 Create Date
2011-12-19
3 Chemical and Physical Properties
Molecular Weight 209.5 g/mol
Molecular Formula C6H8O4Zn+2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass207.971401 g/mol
Monoisotopic Mass207.971401 g/mol
Topological Polar Surface Area63.6 Ų
Heavy Atom Count11
Formal Charge2
Complexity159
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2