2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid

C15H2F26O4 — CID 169091840

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid (PubChem CID 169091840) has the molecular formula C15H2F26O4 and a molecular weight of 740.12 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid
• PubChem CID: 169091840
• Molecular Formula: C15H2F26O4
• Molecular Weight: 740.12 g/mol
• Exact Mass: 739.95
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid
• SMILES: O=C(O)C(C(=O)O)(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H2F26O4/c16-4(17,3(1(42)43,2(44)45)5(18,19)14(36,37)38)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)15(39,40)41/h(H,42,43)(H,44,45)
• InChIKey: JLVQEKGJUBFCOU-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.12
LogP ≤ 5	7.62
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid?

The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid (CID 169091840) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid.

What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid?

The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid is O=C(O)C(C(=O)O)(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid?

The InChIKey is JLVQEKGJUBFCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H2F26O4/c16-4(17,3(1(42)43,2(44)45)5(18,19)14(36,37)38)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)15(39,40)41/h(H,42,43)(H,44,45).

What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid?

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid has a molecular weight of 740.12 g/mol, XLogP of 7.62, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid is sourced from PubChem (CID 169091840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).