ethyl (2Z)-3-ethoxybut-2-enoate

• ChemBase ID: 262195
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=C(\OCC)/C)\C(=O)OCC
• Canonical SMILES: CCO/C(=C\C(=O)OCC)/C
• InChI: InChI=1S/C8H14O3/c1-4-10-7(3)6-8(9)11-5-2/h6H,4-5H2,1-3H3/b7-6-
• InChIKey: ZOCYCSPSSNMXBU-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-ethoxybut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-ethoxybut-2-enoate
• Synonyms: ethyl (2E)-3-ethoxybut-2-enoate

Database IDs

• MDL Number: MFCD00026932
• PubChem SID: 164318105
• PubChem CID: 5904488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2205449
• LogD (pH = 7.4): 1.2205449
• Log P: 1.2205449
• Molar Refractivity: 44.1057 cm^3
• Polarizability: 16.69539 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%