2-(cyclopropylmethoxy)-4-methoxybenzaldehyde

• ChemBase ID: 180306
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)c1c(cc(cc1)OC)OCC1CC1
• Canonical SMILES: COc1ccc(c(c1)OCC1CC1)C=O
• InChI: InChI=1S/C12H14O3/c1-14-11-5-4-10(7-13)12(6-11)15-8-9-2-3-9/h4-7,9H,2-3,8H2,1H3
• InChIKey: LLCHCHOIQQREPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethoxy)-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-(cyclopropylmethoxy)-4-methoxybenzaldehyde
• Synonyms: 3-Cyclopropylmethoxy-4-methoxybenzaldehyde

Database IDs

• CAS Number: 153200-64-7
• PubChem SID: 164236216
• PubChem CID: 61268494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1509829
• LogD (pH = 7.4): 2.1509829
• Log P: 2.1509829
• Molar Refractivity: 57.5104 cm^3
• Polarizability: 22.057137 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true