2,2,3,3,4,4,5,5-octafluorooctyl pentanoate

C13H18F8O2 — CID 3085851

IUPAC2,2,3,3,4,4,5,5-octafluorooctyl pentanoate
SMILESCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC
InChIInChI=1S/C13H18F8O2/c1-3-5-6-9(22)23-8-11(16,17)13(20,21)12(18,19)10(14,15)7-4-2/h3-8H2,1-2H3
InChIKeyPQKROKRLQONMBH-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.06
Rot. Bonds10

About 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate

2,2,3,3,4,4,5,5-octafluorooctyl pentanoate (PubChem CID 3085851) has the molecular formula C13H18F8O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluorooctyl pentanoate
PubChem CID3085851
Molecular FormulaC13H18F8O2
Molecular Weight358.27 g/mol
Exact Mass358.12
IUPAC Name2,2,3,3,4,4,5,5-octafluorooctyl pentanoate
SMILESCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC
InChIInChI=1S/C13H18F8O2/c1-3-5-6-9(22)23-8-11(16,17)13(20,21)12(18,19)10(14,15)7-4-2/h3-8H2,1-2H3
InChIKeyPQKROKRLQONMBH-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-octafluorooctyl pentanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate (CID 3085851) is 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate is CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate?
The InChIKey is PQKROKRLQONMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F8O2/c1-3-5-6-9(22)23-8-11(16,17)13(20,21)12(18,19)10(14,15)7-4-2/h3-8H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluorooctyl pentanoate?
2,2,3,3,4,4,5,5-octafluorooctyl pentanoate has a molecular weight of 358.27 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 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-octafluorooctyl pentanoate is sourced from PubChem (CID 3085851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).