4,7-dioxodecanedioic acid

• ChemBase ID: 4128
• Molecular Formular: C10H14O6
• Molecular Mass: 230.21456
• Monoisotopic Mass: 230.07903817
• SMILES: C(=O)(CCC(=O)CCC(=O)CCC(=O)O)O
• Canonical SMILES: O=C(CCC(=O)O)CCC(=O)CCC(=O)O
• InChI: InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
• InChIKey: DUAWJQCMZICMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dioxodecanedioic acid
• IUPAC Traditional name: 4,7-dioxosebacic acid
• Synonyms: 4,7-Dioxosebacic Acid

Database IDs

• PubChem SID: 160967560; 46506081
• PubChem CID: 1698

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9666123
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.599286
• LogD (pH = 7.4): -6.0621314
• Log P: -0.089506425
• Molar Refractivity: 52.4258 cm^3
• Polarizability: 20.550861 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.27
• LOG S: -1.89
• Solubility (Water): 2.94e+00 g/l

DETAILS

DrugBank - DB04560

Drug information: experimental