1,4-dioctyl (2Z)-but-2-enedioate

• ChemBase ID: 287200
• Molecular Formular: C20H36O4
• Molecular Mass: 340.49744
• Monoisotopic Mass: 340.26135963
• SMILES: O=C(OCCCCCCCC)/C=C\C(=O)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC
• InChI: InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-
• InChIKey: TVWTZAGVNBPXHU-NXVVXOECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioctyl (2Z)-but-2-enedioate
• IUPAC Traditional name: dioctyl maleate
• Synonyms: Dioctyl maleate

Database IDs

• CAS Number: 2915-53-9
• MDL Number: MFCD00072705
• PubChem SID: 180672731
• PubChem CID: 6433353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.921888
• LogD (pH = 7.4): 6.921888
• Log P: 6.921888
• Molar Refractivity: 98.7004 cm^3
• Polarizability: 38.85157 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%