(2Z,6E)-2,6-bis[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]cyclohexan-1-one

• ChemBase ID: 258051
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: C1(=O)/C(=C\C=C\c2occc2)/CCC/C/1=C\C=C\c1occc1
• Canonical SMILES: O=C1/C(=C/C=C/c2ccco2)/CCC/C/1=C/C=C/c1ccco1
• InChI: InChI=1S/C20H18O3/c21-20-16(8-2-10-18-12-4-14-22-18)6-1-7-17(20)9-3-11-19-13-5-15-23-19/h2-5,8-15H,1,6-7H2/b10-2+,11-3+,16-8-,17-9+
• InChIKey: SHPLADCLSRWYLI-PHOYRZJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,6E)-2,6-bis[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]cyclohexan-1-one
• IUPAC Traditional name: (2Z,6E)-2,6-bis[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]cyclohexan-1-one
• Synonyms: (2Z,6E)-2,6-bis[(2E)-3-(2-furyl)prop-2-enylidene]cyclohexanone

Database IDs

• MDL Number: MFCD00394361
• PubChem SID: 164313961
• PubChem CID: 5760304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.772012
• LogD (pH = 7.4): 4.772012
• Log P: 4.772012
• Molar Refractivity: 93.9592 cm^3
• Polarizability: 34.283127 Å^3
• Polar Surface Area: 43.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 4.741

Product Information

• Purity: 95%