1,4-diethyl (2Z)-2-hydroxybut-2-enedioate

• ChemBase ID: 291836
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: O=C(OCC)/C(=C/C(=O)OCC)/O
• Canonical SMILES: CCOC(=O)/C=C(/C(=O)OCC)\O
• InChI: InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5,9H,3-4H2,1-2H3/b6-5-
• InChIKey: JILRCVQYCFULEY-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2Z)-2-hydroxybut-2-enedioate
• IUPAC Traditional name: 1,4-diethyl (2Z)-2-hydroxybut-2-enedioate
• Synonyms: Diethyl 2-hydroxyfumarate

Database IDs

• CAS Number: 63277-17-8
• MDL Number: MFCD00059229
• PubChem SID: 180677367
• PubChem CID: 54676712

CALCULATED PROPERTIES

• Acid pKa: 10.404943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9124933
• LogD (pH = 7.4): 0.9120696
• Log P: 0.91249865
• Molar Refractivity: 45.6098 cm^3
• Polarizability: 17.502508 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%