4-oxodecanedioic acid

• ChemBase ID: 2009
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: C(CCC(=O)O)CCC(=O)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)CCCCCC(=O)O
• InChI: InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
• InChIKey: XTQIBFVBYWIHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxodecanedioic acid
• IUPAC Traditional name: 4-oxosebacic acid
• Synonyms: 4-Oxosebacic Acid

Database IDs

• PubChem SID: 160965464; 46507437
• PubChem CID: 1755

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.307746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79569936
• LogD (pH = 7.4): -4.348366
• Log P: 1.0897113
• Molar Refractivity: 51.7844 cm^3
• Polarizability: 20.385193 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.51
• LOG S: -1.99
• Solubility (Water): 2.23e+00 g/l

DETAILS

DrugBank - DB02260

Drug information: experimental