4-oxododecanedioic acid

• ChemBase ID: 304817
• Molecular Formular: C12H20O5
• Molecular Mass: 244.2842
• Monoisotopic Mass: 244.13107374
• SMILES: OC(=O)CCC(=O)CCCCCCCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)CCCCCCCC(=O)O
• InChI: InChI=1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)
• InChIKey: HHXMOTDTSDYYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxododecanedioic acid
• IUPAC Traditional name: 4-oxododecanedioic acid
• Synonyms: 4-Oxododecanedioic acid

Database IDs

• CAS Number: 30828-09-2

CALCULATED PROPERTIES

• Acid pKa: 4.246414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015801532
• LogD (pH = 7.4): -3.5615895
• Log P: 1.9788486
• Molar Refractivity: 60.9864 cm^3
• Polarizability: 24.026453 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder