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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 83918-60-9, Magnesium;(e)-4-ethoxy-4-oxobut-2-enoate, D5767608s8, Monoethyl fumarate magnesium, Fumaric acid monoethyl ester magnesium salt (2:1), Fumaric acid monoethyl ester magnesium salt

Molecular Formula

C₁₂H₁₄MgO₈

Molecular Weight

310.54 g/mol

InChI Key

ZHLRSUSHKGQBNV-SYWGCQIGSA-L

FDA UNII

D5767608S8

1 2D Structure

Magnesium Monoethylfumarate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(E)-4-ethoxy-4-oxobut-2-enoate

2.1.2 InChI

InChI=1S/2C6H8O4.Mg/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2/b2*4-3+;

2.1.3 InChI Key

ZHLRSUSHKGQBNV-SYWGCQIGSA-L

2.1.4 Canonical SMILES

CCOC(=O)C=CC(=O)[O-].CCOC(=O)C=CC(=O)[O-].[Mg+2]

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C(=O)[O-].CCOC(=O)/C=C/C(=O)[O-].[Mg+2]

2.2 Other Identifiers

2.2.1 UNII

D5767608S8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 83918-60-9

2. Magnesium;(e)-4-ethoxy-4-oxobut-2-enoate

3. D5767608s8

4. Monoethyl Fumarate Magnesium

5. Fumaric Acid Monoethyl Ester Magnesium Salt (2:1)

6. Fumaric Acid Monoethyl Ester Magnesium Salt

7. Magnesium Diethyl Difumarate

8. Unii-d5767608s8

9. Einecs 281-295-5

10. Magnesium (e)-4-ethoxy-4-oxobut-2-enoate

11. Magnesium Ethyl Fumarate

12. Ethyl Fumarate Magnesium

13. Schembl1903282

14. Schembl1903287

15. Ethyl Hydrogenfumarate-magnesium

16. Cs-w012061

17. Magnesium Monoethylfumarate [who-dd]

18. Q27276116

19. Bis[(e)-3-(ethoxycarbonyl)propenoic Acid]magnesium Salt

20. 2-butenedioic Acid (2e)-, 1-ethyl Ester, Magnesium Salt (2:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄MgO₈
Molecular Weight	310.54 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	310.0539091 g/mol
Monoisotopic Mass	310.0539091 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	154
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3