2-cyclobutanecarbonyl-5-methylfuran

• ChemBase ID: 236056
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(oc(cc1)C)C(=O)C1CCC1
• Canonical SMILES: O=C(c1ccc(o1)C)C1CCC1
• InChI: InChI=1S/C10H12O2/c1-7-5-6-9(12-7)10(11)8-3-2-4-8/h5-6,8H,2-4H2,1H3
• InChIKey: CKPCACCHTNFSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-5-methylfuran
• IUPAC Traditional name: 2-cyclobutanecarbonyl-5-methylfuran
• Synonyms: 2-cyclobutanecarbonyl-5-methylfuran

Database IDs

• MDL Number: MFCD16087038
• PubChem SID: 164291966
• PubChem CID: 61713745

CALCULATED PROPERTIES

• Acid pKa: 16.622929
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0150661
• LogD (pH = 7.4): 2.0150661
• Log P: 2.0150661
• Molar Refractivity: 46.0016 cm^3
• Polarizability: 17.499346 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%