6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid

C15H12F17NO3 — CID 14496524

About 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid

6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid (PubChem CID 14496524) has the molecular formula C15H12F17NO3 and a molecular weight of 577.23 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid
• PubChem CID: 14496524
• Molecular Formula: C15H12F17NO3
• Molecular Weight: 577.23 g/mol
• Exact Mass: 577.05
• IUPAC Name: 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)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/C15H12F17NO3/c16-8(17,7(36)33-5-3-1-2-4-6(34)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-5H2,(H,33,36)(H,34,35)
• InChIKey: OXLJKMOBNCDSML-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.23
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid (CID 14496524) is 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid.

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

The canonical SMILES for 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid is O=C(O)CCCCCNC(=O)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 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid?

The InChIKey is OXLJKMOBNCDSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F17NO3/c16-8(17,7(36)33-5-3-1-2-4-6(34)35)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-5H2,(H,33,36)(H,34,35).

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

6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid has a molecular weight of 577.23 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid is sourced from PubChem (CID 14496524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).