2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-(formyloxy)butanedioic acid

• ChemBase ID: 124690
• Molecular Formular: C10H14O10
• Molecular Mass: 294.21216
• Monoisotopic Mass: 294.05869665
• SMILES: C(CC(=O)OCC(O)CO)(CC(=O)O)(C(=O)O)OC=O
• Canonical SMILES: O=COC(C(=O)O)(CC(=O)OCC(CO)O)CC(=O)O
• InChI: InChI=1S/C10H14O10/c11-3-6(13)4-19-8(16)2-10(9(17)18,20-5-12)1-7(14)15/h5-6,11,13H,1-4H2,(H,14,15)(H,17,18)
• InChIKey: BQIZCMPACOZACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-(formyloxy)butanedioic acid
• IUPAC Traditional name: 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-(formyloxy)butanedioic acid
• Synonyms: 2-(2-(2,3-dihydroxypropoxy)-2-oxoethyl)-2-(formyloxy)succinic acid

Database IDs

• PubChem SID: 162219043
• PubChem CID: 51052056

CALCULATED PROPERTIES

• Acid pKa: 3.1289437
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.0961676
• LogD (pH = 7.4): -7.9733787
• Log P: -2.1048036
• Molar Refractivity: 57.3088 cm^3
• Polarizability: 23.557753 Å^3
• Polar Surface Area: 167.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true