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

• ChemBase ID: 119841
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(OCC(=C)C)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=C)C
• InChI: InChI=1S/C12H14O3/c1-9(2)8-15-11-5-4-10(7-13)6-12(11)14-3/h4-7H,1,8H2,2-3H3
• InChIKey: LYKZXBNETFJLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108139
• PubChem CID: 4738532

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: 22.5392 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true