1,5-dihexyl 3-oxopentanedioate

• ChemBase ID: 112883
• Molecular Formular: C17H30O5
• Molecular Mass: 314.4171
• Monoisotopic Mass: 314.20932406
• SMILES: CCCCCCOC(=O)CC(=O)CC(=O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)CC(=O)CC(=O)OCCCCCC
• InChI: InChI=1S/C17H30O5/c1-3-5-7-9-11-21-16(19)13-15(18)14-17(20)22-12-10-8-6-4-2/h3-14H2,1-2H3
• InChIKey: PHHVDOWIQMJKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dihexyl 3-oxopentanedioate
• IUPAC Traditional name: 1,5-dihexyl 3-oxopentanedioate
• Synonyms: DI-n-HEXYL ACETONE DICARBOXYLATE

Database IDs

• PubChem SID: 162106890
• PubChem CID: 23045735

CALCULATED PROPERTIES

• Acid pKa: 9.7345495
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0647955
• LogD (pH = 7.4): 1.907902
• Log P: 4.6085973
• Molar Refractivity: 84.5724 cm^3
• Polarizability: 33.666286 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226396

MP Biomedicals Rare Chemical collection