2-(2-ethoxy-1-hydroxy-2-oxoethyl)butanedioic acid

• ChemBase ID: 110410
• Molecular Formular: C8H12O7
• Molecular Mass: 220.17668
• Monoisotopic Mass: 220.05830272
• SMILES: CCOC(=O)C(O)C(CC(=O)O)C(=O)O
• Canonical SMILES: CCOC(=O)C(C(C(=O)O)CC(=O)O)O
• InChI: InChI=1S/C8H12O7/c1-2-15-8(14)6(11)4(7(12)13)3-5(9)10/h4,6,11H,2-3H2,1H3,(H,9,10)(H,12,13)
• InChIKey: YDUNGOLCCUAGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-1-hydroxy-2-oxoethyl)butanedioic acid
• IUPAC Traditional name: 2-(2-ethoxy-1-hydroxy-2-oxoethyl)butanedioic acid
• Synonyms: TRIETHYL ISOCITRATE

Database IDs

• PubChem SID: 162106385
• PubChem CID: 21477331

CALCULATED PROPERTIES

• Acid pKa: 3.723842
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.148795
• LogD (pH = 7.4): -6.36687
• Log P: -0.9436262
• Molar Refractivity: 45.2338 cm^3
• Polarizability: 18.257244 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214899

MP Biomedicals Rare Chemical collection