ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate

C7H6F8O2 — CID 2737223

IUPACethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H6F8O2/c1-2-17-4(16)6(12,13)7(14,15)5(10,11)3(8)9/h3H,2H2,1H3
InChIKeyHXWMNJVBQLBDGW-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.72
Rot. Bonds5

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

ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate (PubChem CID 2737223) has the molecular formula C7H6F8O2 and a molecular weight of 274.11 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
PubChem CID2737223
Molecular FormulaC7H6F8O2
Molecular Weight274.11 g/mol
Exact Mass274.02
IUPAC Nameethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H6F8O2/c1-2-17-4(16)6(12,13)7(14,15)5(10,11)3(8)9/h3H,2H2,1H3
InChIKeyHXWMNJVBQLBDGW-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.72
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-octafluoropentanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate (CID 2737223) is ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate?
The InChIKey is HXWMNJVBQLBDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F8O2/c1-2-17-4(16)6(12,13)7(14,15)5(10,11)3(8)9/h3H,2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate?
ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate has a molecular weight of 274.11 g/mol, XLogP of 2.72, 5 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-octafluoropentanoate is sourced from PubChem (CID 2737223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).