2-acetamido-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)propanedioic acid

• ChemBase ID: 99011
• Molecular Formular: C18H16F17NO5
• Molecular Mass: 649.2961944
• Monoisotopic Mass: 649.07570236
• SMILES: O=C(C(C(=O)O)(CCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C)O
• Canonical SMILES: CC(=O)NC(C(=O)O)(C(=O)O)CCCCCC(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/C18H16F17NO5/c1-7(37)36-10(8(38)39,9(40)41)5-3-2-4-6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-6H2,1H3,(H,36,37)(H,38,39)(H,40,41)
• InChIKey: VGSGTZIYXDLEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)propanedioic acid
• IUPAC Traditional name: 2-acetamido-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)propanedioic acid
• Synonyms: (Acetamido)[5-(perfluorooct-1-yl)pent-1-yl]propane-1,3-dioic acid; 2-Acetamido-2-[5-(perfluorooct-1-yl)pent-1-yl]malonic acid

Database IDs

• CAS Number: 885276-27-7
• PubChem SID: 162085313
• PubChem CID: 45075679

CALCULATED PROPERTIES

• Molar Refractivity: 92.9415 cm^3
• Polarizability: 35.637238 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 2.4658782
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2211647
• LogD (pH = 7.4): 1.2513471
• Log P: 6.2835693

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant