1,7-bis(furan-2-yl)heptan-4-one

• ChemBase ID: 112727
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: O=C(CCCc1ccco1)CCCc1ccco1
• Canonical SMILES: O=C(CCCc1ccco1)CCCc1ccco1
• InChI: InChI=1S/C15H18O3/c16-13(5-1-7-14-9-3-11-17-14)6-2-8-15-10-4-12-18-15/h3-4,9-12H,1-2,5-8H2
• InChIKey: ZBGMIPWQNKUQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-bis(furan-2-yl)heptan-4-one
• IUPAC Traditional name: 1,7-bis(furan-2-yl)heptan-4-one
• Synonyms: FURYL-n-PROPYL KETONE

Database IDs

• PubChem SID: 162106772
• PubChem CID: 25021690

CALCULATED PROPERTIES

• Acid pKa: 19.802244
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3619125
• LogD (pH = 7.4): 3.3619125
• Log P: 3.3619125
• Molar Refractivity: 69.1324 cm^3
• Polarizability: 26.613216 Å^3
• Polar Surface Area: 43.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225540

MP Biomedicals Rare Chemical collection