1-(ethoxycarbonyl)ethane-1,1,2-tricarboxylic acid

• ChemBase ID: 110358
• Molecular Formular: C8H10O8
• Molecular Mass: 234.1602
• Monoisotopic Mass: 234.03756728
• SMILES: CCOC(=O)C(CC(=O)O)(C(=O)O)C(=O)O
• Canonical SMILES: CCOC(=O)C(C(=O)O)(C(=O)O)CC(=O)O
• InChI: InChI=1S/C8H10O8/c1-2-16-7(15)8(5(11)12,6(13)14)3-4(9)10/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: FRHLAKLMZNSIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)ethane-1,1,2-tricarboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)ethane-1,1,2-tricarboxylic acid
• Synonyms: ETHYL ETHANETETRACARBOXYLATE

Database IDs

• PubChem SID: 162106372
• PubChem CID: 25021642

CALCULATED PROPERTIES

• Acid pKa: 2.3464808
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.4220314
• LogD (pH = 7.4): -8.319847
• Log P: -0.41339517
• Molar Refractivity: 45.5646 cm^3
• Polarizability: 18.31054 Å^3
• Polar Surface Area: 138.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214675

MP Biomedicals Rare Chemical collection