2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid

C15H2F28O3 — CID 163324597

About 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid

2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid (PubChem CID 163324597) has the molecular formula C15H2F28O3 and a molecular weight of 762.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid
• PubChem CID: 163324597
• Molecular Formula: C15H2F28O3
• Molecular Weight: 762.12 g/mol
• Exact Mass: 761.96
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid
• SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(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
• InChI: InChI=1S/C15H2F28O3/c16-1(17)3(18,19)5(22,23)7(26,27)9(30,31)10(32,33)11(34,35)13(38,39)15(42,43)46-14(40,41)12(36,37)8(28,29)6(24,25)4(20,21)2(44)45/h1H,(H,44,45)
• InChIKey: ZZSXLKPVVPGLDY-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.12
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid (CID 163324597) is 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(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.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid?

The InChIKey is ZZSXLKPVVPGLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H2F28O3/c16-1(17)3(18,19)5(22,23)7(26,27)9(30,31)10(32,33)11(34,35)13(38,39)15(42,43)46-14(40,41)12(36,37)8(28,29)6(24,25)4(20,21)2(44)45/h1H,(H,44,45).

What are the key properties of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid?

2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid has a molecular weight of 762.12 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid is sourced from PubChem (CID 163324597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).