2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid

C9H2F16O2 — CID 6434

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
SMILESO=C(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
InChIInChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)
InChIKeyRARQGXBOCXOJPM-UHFFFAOYSA-N
MW446.08 g/mol
LogP4.78
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid (PubChem CID 6434) has the molecular formula C9H2F16O2 and a molecular weight of 446.08 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
PubChem CID6434
Molecular FormulaC9H2F16O2
Molecular Weight446.08 g/mol
Exact Mass445.98
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
SMILESO=C(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
InChIInChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)
InChIKeyRARQGXBOCXOJPM-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.08
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid (CID 6434) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid is O=C(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.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid?
The InChIKey is RARQGXBOCXOJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid has a molecular weight of 446.08 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid is sourced from PubChem (CID 6434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).