2,5-bis(2-carboxyethyl)benzene-1,4-dicarboxylic acid

• ChemBase ID: 185962
• Molecular Formular: C14H14O8
• Molecular Mass: 310.25616
• Monoisotopic Mass: 310.06886741
• SMILES: c1(c(cc(c(c1)CCC(=O)O)C(=O)O)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(CCC(=O)O)c(cc1CCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H14O8/c15-11(16)3-1-7-5-10(14(21)22)8(2-4-12(17)18)6-9(7)13(19)20/h5-6H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: UBFNFMFSHWYMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(2-carboxyethyl)benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2,5-bis(2-carboxyethyl)benzene-1,4-dicarboxylic acid

Database IDs

• PubChem SID: 164241872
• PubChem CID: 782720

CALCULATED PROPERTIES

• Acid pKa: 2.8563304
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.9084625
• LogD (pH = 7.4): -10.785334
• Log P: 1.4530455
• Molar Refractivity: 72.3876 cm^3
• Polarizability: 27.347786 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds