[(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C16H23F7O2 — CID 91691548

IUPAC[(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13(24)14(17,18)15(19,20)16(21,22)23/h10-11H,2-9,12H2,1H3/b11-10+
InChIKeyKZMYZWHQTQVIND-ZHACJKMWSA-N
MW380.34 g/mol
LogP6.06
Rot. Bonds12

About [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91691548) has the molecular formula C16H23F7O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91691548
Molecular FormulaC16H23F7O2
Molecular Weight380.34 g/mol
Exact Mass380.16
IUPAC Name[(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13(24)14(17,18)15(19,20)16(21,22)23/h10-11H,2-9,12H2,1H3/b11-10+
InChIKeyKZMYZWHQTQVIND-ZHACJKMWSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 56.06
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] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91691548) is [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KZMYZWHQTQVIND-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H23F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13(24)14(17,18)15(19,20)16(21,22)23/h10-11H,2-9,12H2,1H3/b11-10+.
What are the key properties of [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 380.34 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91691548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).