1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase ID: 184099
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(cc(cc1OC)C(=O)CC)OCO2
• Canonical SMILES: CCC(=O)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5H,3,6H2,1-2H3
• InChIKey: VQZAATPWXSLYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one

Database IDs

• PubChem SID: 164240009
• PubChem CID: 177099

CALCULATED PROPERTIES

• Acid pKa: 16.558088
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6969913
• LogD (pH = 7.4): 1.6969913
• Log P: 1.6969913
• Molar Refractivity: 53.3178 cm^3
• Polarizability: 20.921848 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds