1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate

C21H32F6O4 — CID 91740600

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C21H32F6O4/c1-2-3-4-5-6-7-8-9-10-11-15-30-17(28)13-12-14-18(29)31-16-20(23,24)19(22)21(25,26)27/h10-11,19H,2-9,12-16H2,1H3/b11-10+
InChIKeyCDRLFMBPCUGTAH-ZHACJKMWSA-N
MW462.47 g/mol
LogP6.48
Rot. Bonds17

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

1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate (PubChem CID 91740600) has the molecular formula C21H32F6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
PubChem CID91740600
Molecular FormulaC21H32F6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C21H32F6O4/c1-2-3-4-5-6-7-8-9-10-11-15-30-17(28)13-12-14-18(29)31-16-20(23,24)19(22)21(25,26)27/h10-11,19H,2-9,12-16H2,1H3/b11-10+
InChIKeyCDRLFMBPCUGTAH-ZHACJKMWSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.48
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] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate (CID 91740600) is 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The InChIKey is CDRLFMBPCUGTAH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H32F6O4/c1-2-3-4-5-6-7-8-9-10-11-15-30-17(28)13-12-14-18(29)31-16-20(23,24)19(22)21(25,26)27/h10-11,19H,2-9,12-16H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate has a molecular weight of 462.47 g/mol, XLogP of 6.48, 17 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] 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate is sourced from PubChem (CID 91740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).