ethyl 3-[6-(cyclohexyloxy)pyridin-3-yl]prop-2-enoate

• ChemBase ID: 297436
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: CCOC(=O)/C=C/c1ccc(nc1)OC1CCCCC1
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(nc1)OC1CCCCC1
• InChI: InChI=1S/C16H21NO3/c1-2-19-16(18)11-9-13-8-10-15(17-12-13)20-14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3
• InChIKey: GAHPBDNDCTVDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[6-(cyclohexyloxy)pyridin-3-yl]prop-2-enoate
• IUPAC Traditional name: ethyl 3-[6-(cyclohexyloxy)pyridin-3-yl]prop-2-enoate
• Synonyms: 3-(6-Cyclohexyloxy-3-pyridyl)acrylic acid ethyl ester; Ethyl 3-(6-cyclohexyloxy-3-pyridyl)acrylate; 3-(6-环己氧基-3-吡啶基)丙烯酸乙酯

Database IDs

• MDL Number: MFCD07781191
• PubChem SID: 180682967
• PubChem CID: 42553156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8900635
• LogD (pH = 7.4): 3.8905003
• Log P: 3.890506
• Molar Refractivity: 78.2116 cm^3
• Polarizability: 30.232145 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否