bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate

C14H12F10O4 — CID 142588409

IUPACbis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate
SMILESO=C(OCC/C=C/C(F)(F)C(F)(F)F)C(=O)OCC/C=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F10O4/c15-11(16,13(19,20)21)5-1-3-7-27-9(25)10(26)28-8-4-2-6-12(17,18)14(22,23)24/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+
InChIKeyJHAMBBQOKJEYFA-IJIVKGSJSA-N
MW434.23 g/mol
LogP4.36
Rot. Bonds8

About bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate

bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate (PubChem CID 142588409) has the molecular formula C14H12F10O4 and a molecular weight of 434.23 g/mol. Its IUPAC name is bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate.

Molecular Properties

Compound Namebis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate
PubChem CID142588409
Molecular FormulaC14H12F10O4
Molecular Weight434.23 g/mol
Exact Mass434.06
IUPAC Namebis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate
SMILESO=C(OCC/C=C/C(F)(F)C(F)(F)F)C(=O)OCC/C=C/C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F10O4/c15-11(16,13(19,20)21)5-1-3-7-27-9(25)10(26)28-8-4-2-6-12(17,18)14(22,23)24/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+
InChIKeyJHAMBBQOKJEYFA-IJIVKGSJSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate?
The IUPAC name of bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate (CID 142588409) is bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate.
What is the SMILES notation for bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate?
The canonical SMILES for bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate is O=C(OCC/C=C/C(F)(F)C(F)(F)F)C(=O)OCC/C=C/C(F)(F)C(F)(F)F.
What is the InChIKey of bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate?
The InChIKey is JHAMBBQOKJEYFA-IJIVKGSJSA-N. The full InChI is InChI=1S/C14H12F10O4/c15-11(16,13(19,20)21)5-1-3-7-27-9(25)10(26)28-8-4-2-6-12(17,18)14(22,23)24/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+.
What are the key properties of bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate?
bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate has a molecular weight of 434.23 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-5,5,6,6,6-pentafluorohex-3-enyl] oxalate is sourced from PubChem (CID 142588409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).