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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₆H₈O₄Zn

Molecular Weight

209.5 g/mol

InChI Key

MSROJJRDHUUOCL-BJILWQEISA-N

1 2D Structure

Zinc Monoethyl Fumarate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc

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);/b4-3+;

2.1.3 InChI Key

MSROJJRDHUUOCL-BJILWQEISA-N

2.1.4 Canonical SMILES

CCOC(=O)C=CC(=O)O.[Zn]

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C(=O)O.[Zn]

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₆H₈O₄Zn
Molecular Weight	209.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	207.971401 g/mol
Monoisotopic Mass	207.971401 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2