5,5,6,6,6-pentafluorohex-2-enoate

C6H4F5O2- — CID 53429838

IUPAC5,5,6,6,6-pentafluorohex-2-enoate
SMILESO=C([O-])C=CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O2/c7-5(8,6(9,10)11)3-1-2-4(12)13/h1-2H,3H2,(H,12,13)/p-1
InChIKeyCMSOUDHDUPNDGI-UHFFFAOYSA-M
MW203.09 g/mol
LogP0.88
Rot. Bonds3

About 5,5,6,6,6-pentafluorohex-2-enoate

5,5,6,6,6-pentafluorohex-2-enoate (PubChem CID 53429838) has the molecular formula C6H4F5O2- and a molecular weight of 203.09 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohex-2-enoate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohex-2-enoate
PubChem CID53429838
Molecular FormulaC6H4F5O2-
Molecular Weight203.09 g/mol
Exact Mass203.01
IUPAC Name5,5,6,6,6-pentafluorohex-2-enoate
SMILESO=C([O-])C=CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O2/c7-5(8,6(9,10)11)3-1-2-4(12)13/h1-2H,3H2,(H,12,13)/p-1
InChIKeyCMSOUDHDUPNDGI-UHFFFAOYSA-M
XLogP0.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.09
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 5,5,6,6,6-pentafluorohex-2-enoate?
The IUPAC name of 5,5,6,6,6-pentafluorohex-2-enoate (CID 53429838) is 5,5,6,6,6-pentafluorohex-2-enoate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohex-2-enoate?
The canonical SMILES for 5,5,6,6,6-pentafluorohex-2-enoate is O=C([O-])C=CCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluorohex-2-enoate?
The InChIKey is CMSOUDHDUPNDGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F5O2/c7-5(8,6(9,10)11)3-1-2-4(12)13/h1-2H,3H2,(H,12,13)/p-1.
What are the key properties of 5,5,6,6,6-pentafluorohex-2-enoate?
5,5,6,6,6-pentafluorohex-2-enoate has a molecular weight of 203.09 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohex-2-enoate is sourced from PubChem (CID 53429838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).