5-(furan-2-yl)-2-(3-oxobutyl)cyclohexane-1,3-dione

• ChemBase ID: 120292
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C1(C(=O)CC(c2occc2)CC1=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCC1C(=O)CC(CC1=O)c1ccco1
• InChI: InChI=1S/C14H16O4/c1-9(15)4-5-11-12(16)7-10(8-13(11)17)14-3-2-6-18-14/h2-3,6,10-11H,4-5,7-8H2,1H3
• InChIKey: JXDFDGCPSMNLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-2-(3-oxobutyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(furan-2-yl)-2-(3-oxobutyl)cyclohexane-1,3-dione
• Synonyms: 5-(furan-2-yl)-2-(3-oxobutyl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 162214645
• PubChem CID: 66489930

CALCULATED PROPERTIES

• Acid pKa: 10.341109
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.665528
• LogD (pH = 7.4): 1.6650411
• Log P: 1.6655343
• Molar Refractivity: 65.0451 cm^3
• Polarizability: 25.136768 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true