(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

• ChemBase ID: 305058
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(c(cc(c1)/C=C/C=O)OC)OCO2
• Canonical SMILES: O=C/C=C/c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3/b3-2+
• InChIKey: IQMBSQBMNIILBR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
• Synonyms: 3-Methoxy-4,5-methylenedioxycinnamaldehyde

Database IDs

• CAS Number: 74683-19-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4430323
• LogD (pH = 7.4): 1.4430323
• Log P: 1.4430323
• Molar Refractivity: 54.3646 cm^3
• Polarizability: 20.76354 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder