3-methoxy-2-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 120005
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(OCC(C)C)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(C)C)C=O
• InChI: InChI=1S/C12H16O3/c1-9(2)8-15-12-10(7-13)5-4-6-11(12)14-3/h4-7,9H,8H2,1-3H3
• InChIKey: CYLWMLRTRHTPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-(2-methylpropoxy)benzaldehyde
• IUPAC Traditional name: 3-methoxy-2-(2-methylpropoxy)benzaldehyde
• Synonyms: 2-isobutoxy-3-methoxybenzaldehyde

Database IDs

• PubChem SID: 162214358
• PubChem CID: 13749793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.614709
• LogD (pH = 7.4): 2.614709
• Log P: 2.614709
• Molar Refractivity: 59.3126 cm^3
• Polarizability: 22.784245 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true