2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid

C14H2F24O4 — CID 169091833

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid (PubChem CID 169091833) has the molecular formula C14H2F24O4 and a molecular weight of 690.12 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
• PubChem CID: 169091833
• Molecular Formula: C14H2F24O4
• Molecular Weight: 690.12 g/mol
• Exact Mass: 689.96
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
• SMILES: O=C(O)C(C(=O)O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H2F24O4/c15-4(16,6(19,20)8(23,24)10(27,28)12(31,32)14(36,37)38)3(1(39)40,2(41)42)5(17,18)7(21,22)9(25,26)11(29,30)13(33,34)35/h(H,39,40)(H,41,42)
• InChIKey: JABPBQJJBKPRQS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.12
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid?

The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid (CID 169091833) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid.

What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid?

The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid is O=C(O)C(C(=O)O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid?

The InChIKey is JABPBQJJBKPRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F24O4/c15-4(16,6(19,20)8(23,24)10(27,28)12(31,32)14(36,37)38)3(1(39)40,2(41)42)5(17,18)7(21,22)9(25,26)11(29,30)13(33,34)35/h(H,39,40)(H,41,42).

What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid?

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid has a molecular weight of 690.12 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid is sourced from PubChem (CID 169091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).