1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C21H30F8O4 — CID 91742208

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H30F8O4/c1-2-3-4-5-6-7-8-9-10-11-14-32-16(30)12-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h10-11,18H,2-9,12-15H2,1H3/b11-10+
InChIKeyYBCYTKKSIOPIAB-ZHACJKMWSA-N
MW498.45 g/mol
LogP6.72
Rot. Bonds18

About 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742208) has the molecular formula C21H30F8O4 and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742208
Molecular FormulaC21H30F8O4
Molecular Weight498.45 g/mol
Exact Mass498.20
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H30F8O4/c1-2-3-4-5-6-7-8-9-10-11-14-32-16(30)12-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h10-11,18H,2-9,12-15H2,1H3/b11-10+
InChIKeyYBCYTKKSIOPIAB-ZHACJKMWSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.72
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate with MolForge

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Related Compounds

trans-2-Dodecen-1-ol, pentafluoropropionate
CID 91691341
trans-2-Decen-1-ol, pentafluoropropionate
CID 91691469
trans-2-Dodecen-1-ol, heptafluorobutyrate
CID 91691548
Succinic acid, 2,2,3,3-tetrafluoropropyl non-3-en-1-yl ester
CID 91692388
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl non-3-en-1-yl ester
CID 91692396
Pentadecafluorooctanoic acid, undec-2-en-1-yl ester
CID 91693060
Succinic acid, 2,2,3,3-tetrafluoropropyl dec-4-en-1-yl ester
CID 91694503
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-4-en-1-yl ester
CID 91694528
trans-2-Decen-1-ol, heptafluorobutyrate
CID 91694720
Pentadecafluorooctanoic acid, dodec-2-en-1-yl ester
CID 91694721
Succinic acid, 2,2,3,3-tetrafluoropropyl geranyl ester
CID 91694937
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl geranyl ester
CID 91694938

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742208) is 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is YBCYTKKSIOPIAB-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H30F8O4/c1-2-3-4-5-6-7-8-9-10-11-14-32-16(30)12-13-17(31)33-15-19(24,25)21(28,29)20(26,27)18(22)23/h10-11,18H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 498.45 g/mol, XLogP of 6.72, 18 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-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).