ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate

C7H6F6O2 — CID 13081657

IUPACethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate
SMILESCCOC(=O)/C(F)=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F6O2/c1-2-15-5(14)4(8)3-6(9,10)7(11,12)13/h3H,2H2,1H3/b4-3-
InChIKeyWINHFEKAVPCWSC-ARJAWSKDSA-N
MW236.11 g/mol
LogP2.60
Rot. Bonds3

About ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate

ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate (PubChem CID 13081657) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate
PubChem CID13081657
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Nameethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate
SMILESCCOC(=O)/C(F)=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F6O2/c1-2-15-5(14)4(8)3-6(9,10)7(11,12)13/h3H,2H2,1H3/b4-3-
InChIKeyWINHFEKAVPCWSC-ARJAWSKDSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.60
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 ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate?
The IUPAC name of ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate (CID 13081657) is ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate.
What is the SMILES notation for ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate?
The canonical SMILES for ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate is CCOC(=O)/C(F)=C/C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate?
The InChIKey is WINHFEKAVPCWSC-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H6F6O2/c1-2-15-5(14)4(8)3-6(9,10)7(11,12)13/h3H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate?
ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate has a molecular weight of 236.11 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate is sourced from PubChem (CID 13081657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).