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

• ChemBase ID: 126436
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1c2cc(c(OC)cc2OC1)/C=C/C
• Canonical SMILES: C/C=C/c1cc2OCOc2cc1OC
• InChI: InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3
• InChIKey: OTRFVHWXENKCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-(prop-1-en-1-yl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-methoxy-6-(prop-1-en-1-yl)-2H-1,3-benzodioxole
• Synonyms: Carpacin

Database IDs

• CAS Number: 194605-01-1
• PubChem SID: 162220770
• PubChem CID: 5281763
• Chemspider ID: 4445077
• Wikipedia Title: Carpacin

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.562145
• LogD (pH = 7.4): 2.562145
• Log P: 2.562145
• Molar Refractivity: 53.6479 cm^3
• Polarizability: 20.664633 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true