3-ethoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 232796
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(N1CCCCC1)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C16H21NO4/c1-2-20-15-10-13(11-18)6-7-14(15)21-12-16(19)17-8-4-3-5-9-17/h6-7,10-11H,2-5,8-9,12H2,1H3
• InChIKey: GRFHYGLPIUKURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD04625512
• PubChem SID: 164288706
• PubChem CID: 2405239

CALCULATED PROPERTIES

• Acid pKa: 16.582266
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6959726
• LogD (pH = 7.4): 1.6959726
• Log P: 1.6959726
• Molar Refractivity: 80.1592 cm^3
• Polarizability: 30.647003 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%