ethyl (2Z)-3-(morpholin-4-yl)but-2-enoate

• ChemBase ID: 231355
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=C(\N1CCOCC1)/C)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C(\N1CCOCC1)/C
• InChI: InChI=1S/C10H17NO3/c1-3-14-10(12)8-9(2)11-4-6-13-7-5-11/h8H,3-7H2,1-2H3/b9-8-
• InChIKey: CENCNIGVANECFS-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(morpholin-4-yl)but-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(morpholin-4-yl)but-2-enoate
• Synonyms: 3-Morpholin-4-yl-but-2-enoic acid ethyl ester

Database IDs

• CAS Number: 36277-32-4
• MDL Number: MFCD00154548
• PubChem SID: 164287265
• PubChem CID: 2303302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5643777
• LogD (pH = 7.4): 0.7086686
• Log P: 0.7108565
• Molar Refractivity: 55.4072 cm^3
• Polarizability: 20.796312 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%