[(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C20H23F15O2 — CID 91694721

IUPAC[(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H23F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-37-13(36)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h10-11H,2-9,12H2,1H3/b11-10+
InChIKeyFCYHFDRVVBWMKF-ZHACJKMWSA-N
MW580.37 g/mol
LogP8.60
Rot. Bonds16

About [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

[(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91694721) has the molecular formula C20H23F15O2 and a molecular weight of 580.37 g/mol. Its IUPAC name is [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name[(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91694721
Molecular FormulaC20H23F15O2
Molecular Weight580.37 g/mol
Exact Mass580.15
IUPAC Name[(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H23F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-37-13(36)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h10-11H,2-9,12H2,1H3/b11-10+
InChIKeyFCYHFDRVVBWMKF-ZHACJKMWSA-N
XLogP8.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.37
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91694721) is [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is FCYHFDRVVBWMKF-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-37-13(36)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h10-11H,2-9,12H2,1H3/b11-10+.
What are the key properties of [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
[(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 580.37 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91694721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).