1-bromo-3,3-dimethoxy-2-methylprop-1-ene

• ChemBase ID: 239521
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C(=C\Br)(/C(OC)OC)\C
• Canonical SMILES: COC(/C(=C/Br)/C)OC
• InChI: InChI=1S/C6H11BrO2/c1-5(4-7)6(8-2)9-3/h4,6H,1-3H3
• InChIKey: GAXWKKAHUHNUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3-dimethoxy-2-methylprop-1-ene
• IUPAC Traditional name: 1-bromo-3,3-dimethoxy-2-methylprop-1-ene
• Synonyms: 1-bromo-3,3-dimethoxy-2-methylprop-1-ene

Database IDs

• MDL Number: MFCD20623614
• PubChem SID: 164295431
• PubChem CID: 12700312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8599685
• LogD (pH = 7.4): 1.8599685
• Log P: 1.8599685
• Molar Refractivity: 39.8579 cm^3
• Polarizability: 15.765484 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%