6-(2,5-dioxopyrrolidin-1-yl)hexanoic acid

• ChemBase ID: 120547
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N1(C(=O)CCC1=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=O)CCC1=O
• InChI: InChI=1S/C10H15NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h1-7H2,(H,14,15)
• InChIKey: JZPUNXSUQDDCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dioxopyrrolidin-1-yl)hexanoic acid
• IUPAC Traditional name: 6-(2,5-dioxopyrrolidin-1-yl)hexanoic acid
• Synonyms: 6-(2,5-dioxopyrrolidin-1-yl)hexanoic acid

Database IDs

• PubChem SID: 162214900
• PubChem CID: 303580

CALCULATED PROPERTIES

• Acid pKa: 4.323188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0798728
• LogD (pH = 7.4): -2.8229911
• Log P: 0.12299909
• Molar Refractivity: 51.9191 cm^3
• Polarizability: 20.328592 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true