4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid

C7H5F9O2 — CID 10803537

IUPAC4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)
InChIKeyQWHCZVLZUPZGSI-UHFFFAOYSA-N
MW292.10 g/mol
LogP3.32
Rot. Bonds5

About 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid

4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid (PubChem CID 10803537) has the molecular formula C7H5F9O2 and a molecular weight of 292.10 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
PubChem CID10803537
Molecular FormulaC7H5F9O2
Molecular Weight292.10 g/mol
Exact Mass292.01
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)
InChIKeyQWHCZVLZUPZGSI-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 53.32
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 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid (CID 10803537) is 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid is O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid?
The InChIKey is QWHCZVLZUPZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18).
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid?
4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid has a molecular weight of 292.10 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid is sourced from PubChem (CID 10803537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).