4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

• ChemBase ID: 127057
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O1c2cc(c(OC)c(OC)c2OC1)CC=C
• Canonical SMILES: C=CCc1cc2OCOc2c(c1OC)OC
• InChI: InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
• InChIKey: LIKYNOPXHGPMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
• IUPAC Traditional name: dillapiol
• Synonyms: Dillapiole

Database IDs

• CAS Number: 484-31-1
• PubChem SID: 162221380
• PubChem CID: 10231
• CHEMBL: 470874
• Chemspider ID: 9814
• KEGG ID: C10449
• Wikipedia Title: Dillapiole

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3797076
• LogD (pH = 7.4): 2.3797076
• Log P: 2.3797076
• Molar Refractivity: 59.0386 cm^3
• Polarizability: 23.124588 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.163 g/cm3