ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate

C8H6F8O3 — CID 171417892

IUPACethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O
InChIInChI=1S/C8H6F8O3/c1-2-19-4(18)6(11,12)8(15,16)7(13,14)5(9,10)3-17/h3H,2H2,1H3
InChIKeyYUMABHBOFWNZIM-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate

ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate (PubChem CID 171417892) has the molecular formula C8H6F8O3 and a molecular weight of 302.12 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate
PubChem CID171417892
Molecular FormulaC8H6F8O3
Molecular Weight302.12 g/mol
Exact Mass302.02
IUPAC Nameethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O
InChIInChI=1S/C8H6F8O3/c1-2-19-4(18)6(11,12)8(15,16)7(13,14)5(9,10)3-17/h3H,2H2,1H3
InChIKeyYUMABHBOFWNZIM-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate (CID 171417892) is ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate?
The InChIKey is YUMABHBOFWNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F8O3/c1-2-19-4(18)6(11,12)8(15,16)7(13,14)5(9,10)3-17/h3H,2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate?
ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate has a molecular weight of 302.12 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoate is sourced from PubChem (CID 171417892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).