disodium (2Z)-2-ethyl-3-(2H3)methylbut-2-enedioate

• ChemBase ID: 168625
• Molecular Formular: C7H8Na2O4
• Molecular Mass: 202.11556
• Monoisotopic Mass: 202.0217973
• SMILES: C(=C(\CC)/C(=O)[O-])(\C)/C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CC/C(=C(/C(=O)[O-])\C)/C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H10O4.2Na/c1-3-5(7(10)11)4(2)6(8)9;;/h3H2,1-2H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b5-4-
• InChIKey: VDDIVGKNBDXHHT-WNCVTPEDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2Z)-2-ethyl-3-(^2H₃)methylbut-2-enedioate
• IUPAC Traditional name: disodium (2Z)-2-ethyl-3-(^2H₃)methylbut-2-enedioate
• Synonyms: (2Z)-2-Ethyl-3-(methyl-d3)-2-butenedioic Acid Sodium Salt; Ethylmethyl-d3 Maleic Acid Disodium Salt; 2-Ethyl-3-(methyl-d3)maleic Acid-d3 Disodium Salt; (Z)-2-Ethyl-3-methylmaleic Acid-d3 Disodium Salt

Database IDs

• PubChem SID: 162262757
• PubChem CID: 71316615

CALCULATED PROPERTIES

• Acid pKa: 2.78383
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5789881
• LogD (pH = 7.4): -3.713356
• Log P: 1.1947553
• Molar Refractivity: 59.5964 cm^3
• Polarizability: 14.293947 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E923512

Labelled (Z)-2-Ethyl-3-methylmaleic Acid (E923510).A maleic acid/anhydride derivative potentially useful as building blocks for the synthesis of a diverse range of structurally interesting, complex and bioactive molecules/polymers with tailored material c

REFERENCES

• Kshirsagar, U., et al.: Synthesis, 11, 1804 (2011)