methyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate

• ChemBase ID: 83020
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)OC)OC1
• Canonical SMILES: COC(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3
• InChIKey: WPNYKVVEDMUXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate
• Synonyms: Methyl 3-(1,3-benzodioxol-5-yl)acrylate

Database IDs

• MDL Number: MFCD00123307
• PubChem SID: 162070139
• PubChem CID: 736823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1385472
• LogD (pH = 7.4): 2.1385472
• Log P: 2.1385472
• Molar Refractivity: 53.5959 cm^3
• Polarizability: 20.776815 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant