4-methoxy-3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde

• ChemBase ID: 265994
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(OCC(=C)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)C)C=O
• InChI: InChI=1S/C12H14O3/c1-9(2)8-15-12-6-10(7-13)4-5-11(12)14-3/h4-7H,1,8H2,2-3H3
• InChIKey: XNURPTVOCKGBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde
• Synonyms: 4-methoxy-3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD09947572
• PubChem SID: 164321904
• PubChem CID: 640328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3450167
• LogD (pH = 7.4): 2.3450167
• Log P: 2.3450167
• Molar Refractivity: 59.0131 cm^3
• Polarizability: 22.539188 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%