1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate

C20H30F6O4 — CID 91739708

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C20H30F6O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-16(27)12-13-17(28)30-15-19(22,23)18(21)20(24,25)26/h10-11,18H,2-9,12-15H2,1H3/b11-10+
InChIKeyXEOVTQNLYPUGJI-ZHACJKMWSA-N
MW448.44 g/mol
LogP6.09
Rot. Bonds16

About 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate

1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate (PubChem CID 91739708) has the molecular formula C20H30F6O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
PubChem CID91739708
Molecular FormulaC20H30F6O4
Molecular Weight448.44 g/mol
Exact Mass448.20
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C20H30F6O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-16(27)12-13-17(28)30-15-19(22,23)18(21)20(24,25)26/h10-11,18H,2-9,12-15H2,1H3/b11-10+
InChIKeyXEOVTQNLYPUGJI-ZHACJKMWSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate (CID 91739708) is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
The InChIKey is XEOVTQNLYPUGJI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H30F6O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-16(27)12-13-17(28)30-15-19(22,23)18(21)20(24,25)26/h10-11,18H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate has a molecular weight of 448.44 g/mol, XLogP of 6.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,4,4,4-hexafluorobutyl) butanedioate is sourced from PubChem (CID 91739708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).