1,4-diheptadecafluorooctyl 2-methylidenebutanedioate

• ChemBase ID: 11827
• Molecular Formular: C21H4F34O4
• Molecular Mass: 966.1997688
• Monoisotopic Mass: 965.95666809
• SMILES: O=C(CC(=C)C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=C)C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C21H4F34O4/c1-3(5(57)59-21(54,55)17(44,45)13(36,37)9(28,29)7(24,25)11(32,33)15(40,41)19(49,50)51)2-4(56)58-20(52,53)16(42,43)12(34,35)8(26,27)6(22,23)10(30,31)14(38,39)18(46,47)48/h1-2H2
• InChIKey: FJDNRGZXGFXROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diheptadecafluorooctyl 2-methylidenebutanedioate
• IUPAC Traditional name: 1,4-diheptadecafluorooctyl 2-methylidenebutanedioate
• Synonyms: Bis(perfluorooctyl)itaconate

Database IDs

• MDL Number: MFCD00078443
• PubChem SID: 160975134
• PubChem CID: 2736064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.592129
• LogD (pH = 7.4): 12.592129
• Log P: 12.592129
• Molar Refractivity: 105.4995 cm^3
• Polarizability: 41.48376 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%