ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate

C7H8F4O2 — CID 86691166

IUPACethyl (E)-4,4,5,5-tetrafluoropent-2-enoate
SMILESCCOC(=O)/C=C/C(F)(F)C(F)F
InChIInChI=1S/C7H8F4O2/c1-2-13-5(12)3-4-7(10,11)6(8)9/h3-4,6H,2H2,1H3/b4-3+
InChIKeyBORHVHMNHGIJTF-ONEGZZNKSA-N
MW200.13 g/mol
LogP2.01
Rot. Bonds4

About ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate

ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate (PubChem CID 86691166) has the molecular formula C7H8F4O2 and a molecular weight of 200.13 g/mol. Its IUPAC name is ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,5,5-tetrafluoropent-2-enoate
PubChem CID86691166
Molecular FormulaC7H8F4O2
Molecular Weight200.13 g/mol
Exact Mass200.05
IUPAC Nameethyl (E)-4,4,5,5-tetrafluoropent-2-enoate
SMILESCCOC(=O)/C=C/C(F)(F)C(F)F
InChIInChI=1S/C7H8F4O2/c1-2-13-5(12)3-4-7(10,11)6(8)9/h3-4,6H,2H2,1H3/b4-3+
InChIKeyBORHVHMNHGIJTF-ONEGZZNKSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 52.01
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 (E)-4,4,5,5-tetrafluoropent-2-enoate?
The IUPAC name of ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate (CID 86691166) is ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate?
The canonical SMILES for ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate is CCOC(=O)/C=C/C(F)(F)C(F)F.
What is the InChIKey of ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate?
The InChIKey is BORHVHMNHGIJTF-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H8F4O2/c1-2-13-5(12)3-4-7(10,11)6(8)9/h3-4,6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate?
ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate has a molecular weight of 200.13 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,5,5-tetrafluoropent-2-enoate is sourced from PubChem (CID 86691166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).