4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid

C8H5F11O2 — CID 14632790

IUPAC4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
InChIKeyABFCFCPCGMHSRX-UHFFFAOYSA-N
MW342.10 g/mol
LogP3.95
Rot. Bonds6

About 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid

4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid (PubChem CID 14632790) has the molecular formula C8H5F11O2 and a molecular weight of 342.10 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
PubChem CID14632790
Molecular FormulaC8H5F11O2
Molecular Weight342.10 g/mol
Exact Mass342.01
IUPAC Name4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
InChIKeyABFCFCPCGMHSRX-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 53.95
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 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid (CID 14632790) is 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid is O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid?
The InChIKey is ABFCFCPCGMHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid?
4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid has a molecular weight of 342.10 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid is sourced from PubChem (CID 14632790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).