(2Z,6E)-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one

• ChemBase ID: 120399
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C\1(=C/c2occc2)/C(=O)/C(=C/c2occc2)/CCC1
• Canonical SMILES: O=C1/C(=C/c2ccco2)/CCC/C/1=C/c1ccco1
• InChI: InChI=1S/C16H14O3/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10-,13-11+
• InChIKey: KWHQMDCQGGHVJP-PJABCKPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,6E)-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: (2Z,6E)-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one
• Synonyms: (2Z,6E)-2,6-bis(furan-2-ylmethylene)cyclohexanone

Database IDs

• PubChem SID: 162214752
• PubChem CID: 1551000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7175808
• LogD (pH = 7.4): 3.7175808
• Log P: 3.7175808
• Molar Refractivity: 73.322 cm^3
• Polarizability: 27.39363 Å^3
• Polar Surface Area: 43.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true