ethyl 4,4,5,5,6,6,6-heptafluorohexanoate

C8H9F7O2 — CID 71774686

IUPACethyl 4,4,5,5,6,6,6-heptafluorohexanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
InChIKeyCZQIYZIRNWFMOA-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4,4,5,5,6,6,6-heptafluorohexanoate

ethyl 4,4,5,5,6,6,6-heptafluorohexanoate (PubChem CID 71774686) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluorohexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluorohexanoate
PubChem CID71774686
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluorohexanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
InChIKeyCZQIYZIRNWFMOA-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.16
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 4,4,5,5,6,6,6-heptafluorohexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluorohexanoate (CID 71774686) is ethyl 4,4,5,5,6,6,6-heptafluorohexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluorohexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluorohexanoate is CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluorohexanoate?
The InChIKey is CZQIYZIRNWFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluorohexanoate?
ethyl 4,4,5,5,6,6,6-heptafluorohexanoate has a molecular weight of 270.14 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluorohexanoate is sourced from PubChem (CID 71774686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).