(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-methylprop-2-enal

• ChemBase ID: 119614
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(OCO1)ccc(/C=C(/C=O)\C)c2
• Canonical SMILES: O=C/C(=C/c1ccc2c(c1)OCO2)/C
• InChI: InChI=1S/C11H10O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3/b8-4+
• InChIKey: VLNPUVFEUOBXDK-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-methylprop-2-enal
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-methylprop-2-enal
• Synonyms: (E)-3-(benzo[d][1,3]dioxol-5-yl)-2-methylacrylaldehyde

Database IDs

• PubChem SID: 162108117
• PubChem CID: 1715210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.996254
• LogD (pH = 7.4): 1.996254
• Log P: 1.996254
• Molar Refractivity: 52.2585 cm^3
• Polarizability: 20.061493 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true