1-(furan-2-yl)hexan-2-one

• ChemBase ID: 119015
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(occc1)CC(=O)CCCC
• Canonical SMILES: CCCCC(=O)Cc1ccco1
• InChI: InChI=1S/C10H14O2/c1-2-3-5-9(11)8-10-6-4-7-12-10/h4,6-7H,2-3,5,8H2,1H3
• InChIKey: ZFOXBBGPKWFOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)hexan-2-one
• IUPAC Traditional name: 1-(furan-2-yl)hexan-2-one
• Synonyms: 1-(furan-2-yl)hexan-2-one

Database IDs

• PubChem SID: 162107377
• PubChem CID: 3115857

CALCULATED PROPERTIES

• Acid pKa: 12.86627
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5905395
• LogD (pH = 7.4): 2.590538
• Log P: 2.5905395
• Molar Refractivity: 47.1365 cm^3
• Polarizability: 18.309834 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true