(2Z,4Z)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

• ChemBase ID: 126486
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: O=C(N1CCCCC1)/C=C\C=C/c1ccc2OCOc2c1
• Canonical SMILES: O=C(N1CCCCC1)/C=C\C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3-
• InChIKey: MXXWOMGUGJBKIW-PORYWJCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4Z)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
• IUPAC Traditional name: chavicine
• Synonyms: Chavicine

Database IDs

• CAS Number: 495-91-0
• PubChem SID: 162220819
• PubChem CID: 1548912
• Chemspider ID: 1265935
• Wikipedia Title: Chavicine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7769907
• LogD (pH = 7.4): 2.777307
• Log P: 2.777311
• Molar Refractivity: 82.903 cm^3
• Polarizability: 31.274258 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 498.5°C
• Density: 1.211 g/mL