ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

C8H7F7O2 — CID 131853136

IUPACethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCCOC(=O)/C=C/C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2H2,1H3/b4-3+
InChIKeyWSGUVPFPADUHPU-ONEGZZNKSA-N
MW268.13 g/mol
LogP2.94
Rot. Bonds4

About ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate

ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate (PubChem CID 131853136) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
PubChem CID131853136
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Nameethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCCOC(=O)/C=C/C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2H2,1H3/b4-3+
InChIKeyWSGUVPFPADUHPU-ONEGZZNKSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.94
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)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The IUPAC name of ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate (CID 131853136) is ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The canonical SMILES for ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate is CCOC(=O)/C=C/C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The InChIKey is WSGUVPFPADUHPU-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H7F7O2/c1-2-17-5(16)3-4-6(9,10)7(11,12)8(13,14)15/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate?
ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate has a molecular weight of 268.13 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate is sourced from PubChem (CID 131853136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).