3-(carboxymethyl)pentanedioic acid

• ChemBase ID: 243478
• Molecular Formular: C7H10O6
• Molecular Mass: 190.1507
• Monoisotopic Mass: 190.04773804
• SMILES: C(=O)(CC(CC(=O)O)CC(=O)O)O
• Canonical SMILES: OC(=O)CC(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C7H10O6/c8-5(9)1-4(2-6(10)11)3-7(12)13/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: XYKQMCAWQYSNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)pentanedioic acid
• IUPAC Traditional name: 3-(carboxymethyl)pentanedioic acid
• Synonyms: 3-(carboxymethyl)pentanedioic acid

Database IDs

• MDL Number: MFCD18974022
• PubChem SID: 164299388
• PubChem CID: 62382

CALCULATED PROPERTIES

• Acid pKa: 3.3575327
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.186479
• LogD (pH = 7.4): -9.984259
• Log P: -0.5425683
• Molar Refractivity: 38.953 cm^3
• Polarizability: 15.520448 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.287

Product Information

• Purity: 95%