Dimecrotate Magnesium

Synopsis, Chemistry

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Also known as: Hepadial, 54283-65-7, Dimecrotate magnesium, Magnesium (z)-3-(2,4-dimethoxyphenyl)but-2-enoate, 1iz92dem5b, Magnesium;(z)-3-(2,4-dimethoxyphenyl)but-2-enoate

Molecular Formula

C₂₄H₂₆MgO₈

Molecular Weight

466.8 g/mol

InChI Key

NRMWCJKNPLZLMY-HIGYRTBYSA-L

FDA UNII

1IZ92DEM5B

1 2D Structure

Dimecrotate Magnesium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(Z)-3-(2,4-dimethoxyphenyl)but-2-enoate

2.1.2 InChI

InChI=1S/2C12H14O4.Mg/c2*1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3;/h2*4-7H,1-3H3,(H,13,14);/q;;+2/p-2/b2*8-6-;

2.1.3 InChI Key

NRMWCJKNPLZLMY-HIGYRTBYSA-L

2.1.4 Canonical SMILES

CC(=CC(=O)[O-])C1=C(C=C(C=C1)OC)OC.CC(=CC(=O)[O-])C1=C(C=C(C=C1)OC)OC.[Mg+2]

2.1.5 Isomeric SMILES

C/C(=C/C(=O)[O-])/C1=C(C=C(C=C1)OC)OC.C/C(=C/C(=O)[O-])/C1=C(C=C(C=C1)OC)OC.[Mg+2]

2.2 Other Identifiers

2.2.1 UNII

1IZ92DEM5B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Hepadial

2. 54283-65-7

3. Dimecrotate Magnesium

4. Magnesium (z)-3-(2,4-dimethoxyphenyl)but-2-enoate

5. 1iz92dem5b

6. Magnesium;(z)-3-(2,4-dimethoxyphenyl)but-2-enoate

7. Magnesium 3-(2,4-dimethoxyphenyl)-2-butenoate

8. Unii-1iz92dem5b

9. 26011-83-6

10. Fisiobil

11. (z)-3-(2,4-dimethoxyphenyl)crotonic Acid Magnesium Salt

12. 2-butenoic Acid, 3-(2,4-dimethoxyphenyl)-, Magnesium Salt, (z)-

13. Magnesium Salz Der (2,4-dimethoxyphenyl)-3-crotonsaeure [german]

14. Dimecrotic Acid Magnesium

15. Magnesium Salz Der (2,4-dimethoxyphenyl)-3-crotonsaeure

16. Cinnamic Acid, 2,4-dimethoxy-beta-methyl-, Magnesium Salt, (z)-

17. Dimecrotic Acid Magnesium Salt [mi]

18. Dimecrotic Acid Magnesium Salt [who-dd]

19. A830080

20. Q27252472

21. Magnesium Cis-3-(2,4-dimethoxyphenyl)crotonate

22. Bis[3-(2,4-dimethoxyphenyl)-2-butenoic Acid]magnesium Salt

23. 2-butenoic Acid, 3-(2,4-dimethoxyphenyl)-, Magnesium Salt (2:1), (2z)-

2.4 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₆MgO₈
Molecular Weight	466.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	466.1478095 g/mol
Monoisotopic Mass	466.1478095 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	267
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