ethyl (2Z)-2-cyano-3-hydroxypent-2-enoate

• ChemBase ID: 54643
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(=C(\O)/CC)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C(/CC)\O)/C#N
• InChI: InChI=1S/C8H11NO3/c1-3-7(10)6(5-9)8(11)12-4-2/h10H,3-4H2,1-2H3/b7-6-
• InChIKey: IBHKGLOJOOFRPB-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-hydroxypent-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-hydroxypent-2-enoate
• Synonyms: Ethyl (2Z)-2-cyano-3-hydroxypent-2-enoate

Database IDs

• MDL Number: MFCD18651766
• PubChem SID: 162059406
• PubChem CID: 56604116

CALCULATED PROPERTIES

• Acid pKa: 7.2572165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0777627
• LogD (pH = 7.4): 0.7072054
• Log P: 1.0852906
• Molar Refractivity: 44.1835 cm^3
• Polarizability: 16.510536 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%