(2E)-2-(furan-2-ylmethylidene)cyclohexan-1-one

• ChemBase ID: 252779
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C\1(=C\c2occc2)/C(=O)CCCC1
• Canonical SMILES: O=C1CCCC/C/1=C\c1ccco1
• InChI: InChI=1S/C11H12O2/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h3,5,7-8H,1-2,4,6H2/b9-8+
• InChIKey: XLILSZDCLCSYMR-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(furan-2-ylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: (2E)-2-(furan-2-ylmethylidene)cyclohexan-1-one
• Synonyms: (2E)-2-(2-furylmethylene)cyclohexanone

Database IDs

• CAS Number: 136118-15-5
• MDL Number: MFCD00622332
• PubChem SID: 164308689
• PubChem CID: 6376934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6028876
• LogD (pH = 7.4): 2.6028876
• Log P: 2.6028876
• Molar Refractivity: 50.7847 cm^3
• Polarizability: 19.258308 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%