1-(2H-1,3-benzodioxol-5-yl)pent-1-en-3-one

• ChemBase ID: 107633
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: CCC(=O)/C=C/c1ccc2OCOc2c1
• Canonical SMILES: CCC(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12O3/c1-2-10(13)5-3-9-4-6-11-12(7-9)15-8-14-11/h3-7H,2,8H2,1H3
• InChIKey: HIHLSOAEMNBULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)pent-1-en-3-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)pent-1-en-3-one
• Synonyms: 1-(3,4-METHYLENEDIOXYPHENYL)-1-PENTEN-3-ONE

Database IDs

• PubChem SID: 162106105
• PubChem CID: 5462733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7894812
• LogD (pH = 7.4): 2.7894812
• Log P: 2.7894812
• Molar Refractivity: 57.0048 cm^3
• Polarizability: 21.90086 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204417

MP Biomedicals Rare Chemical collection