2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid

C8H9F5O3 — CID 88855730

IUPAC2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid
SMILESCCOC(=CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F5O3/c1-2-16-5(6(14)15)3-4-7(9,10)8(11,12)13/h3H,2,4H2,1H3,(H,14,15)
InChIKeyIKPFMVYJSCMMKJ-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.58
Rot. Bonds5

About 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid

2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid (PubChem CID 88855730) has the molecular formula C8H9F5O3 and a molecular weight of 248.15 g/mol. Its IUPAC name is 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid.

Molecular Properties

Compound Name2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid
PubChem CID88855730
Molecular FormulaC8H9F5O3
Molecular Weight248.15 g/mol
Exact Mass248.05
IUPAC Name2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid
SMILESCCOC(=CCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F5O3/c1-2-16-5(6(14)15)3-4-7(9,10)8(11,12)13/h3H,2,4H2,1H3,(H,14,15)
InChIKeyIKPFMVYJSCMMKJ-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
The IUPAC name of 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid (CID 88855730) is 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid.
What is the SMILES notation for 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
The canonical SMILES for 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid is CCOC(=CCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
The InChIKey is IKPFMVYJSCMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O3/c1-2-16-5(6(14)15)3-4-7(9,10)8(11,12)13/h3H,2,4H2,1H3,(H,14,15).
What are the key properties of 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid?
2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid has a molecular weight of 248.15 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid is sourced from PubChem (CID 88855730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).