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

• ChemBase ID: 182284
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(OCO1)ccc(c2)C=CC
• Canonical SMILES: CC=Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3
• InChIKey: VHVOLFRBFDOUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-1-en-1-yl)-2H-1,3-benzodioxole
• IUPAC Traditional name: izosafrol

Database IDs

• PubChem SID: 164238194
• PubChem CID: 8439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7198164
• LogD (pH = 7.4): 2.7198164
• Log P: 2.7198164
• Molar Refractivity: 47.1847 cm^3
• Polarizability: 18.145624 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Genuine Natural Compounds