1,4-di-tert-butyl (2Z)-but-2-enedioate

• ChemBase ID: 293105
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: O=C(OC(C)(C)C)/C=C\C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)/C=C\C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-
• InChIKey: MSVGHYYKWDQHFV-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl (2Z)-but-2-enedioate
• IUPAC Traditional name: 1,4-di-tert-butyl (2Z)-but-2-enedioate
• Synonyms: Di-tert-butyl maleate

Database IDs

• CAS Number: 18305-60-7
• PubChem SID: 180678636
• PubChem CID: 5365124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8254597
• LogD (pH = 7.4): 2.8254597
• Log P: 2.8254597
• Molar Refractivity: 61.7564 cm^3
• Polarizability: 24.140347 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%