ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

C7H5F9O2 — CID 526456

IUPACethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3
InChIKeyJBEYNXOZKKQLOH-UHFFFAOYSA-N
MW292.10 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (PubChem CID 526456) has the molecular formula C7H5F9O2 and a molecular weight of 292.10 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
PubChem CID526456
Molecular FormulaC7H5F9O2
Molecular Weight292.10 g/mol
Exact Mass292.01
IUPAC Nameethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3
InChIKeyJBEYNXOZKKQLOH-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 53.02
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 ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate (CID 526456) is ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
The InChIKey is JBEYNXOZKKQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate?
ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate has a molecular weight of 292.10 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate is sourced from PubChem (CID 526456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).