dodec-1-en-3-yl 2,2,2-trifluoroacetate

C14H23F3O2 — CID 71364729

IUPACdodec-1-en-3-yl 2,2,2-trifluoroacetate
SMILESC=CC(CCCCCCCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-3-5-6-7-8-9-10-11-12(4-2)19-13(18)14(15,16)17/h4,12H,2-3,5-11H2,1H3
InChIKeyWDYOQIARBJANHU-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.79
Rot. Bonds10

About dodec-1-en-3-yl 2,2,2-trifluoroacetate

dodec-1-en-3-yl 2,2,2-trifluoroacetate (PubChem CID 71364729) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is dodec-1-en-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedodec-1-en-3-yl 2,2,2-trifluoroacetate
PubChem CID71364729
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Namedodec-1-en-3-yl 2,2,2-trifluoroacetate
SMILESC=CC(CCCCCCCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-3-5-6-7-8-9-10-11-12(4-2)19-13(18)14(15,16)17/h4,12H,2-3,5-11H2,1H3
InChIKeyWDYOQIARBJANHU-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.79
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'}

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Frequently Asked Questions

What is the IUPAC name of dodec-1-en-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of dodec-1-en-3-yl 2,2,2-trifluoroacetate (CID 71364729) is dodec-1-en-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for dodec-1-en-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for dodec-1-en-3-yl 2,2,2-trifluoroacetate is C=CC(CCCCCCCCC)OC(=O)C(F)(F)F.
What is the InChIKey of dodec-1-en-3-yl 2,2,2-trifluoroacetate?
The InChIKey is WDYOQIARBJANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-3-5-6-7-8-9-10-11-12(4-2)19-13(18)14(15,16)17/h4,12H,2-3,5-11H2,1H3.
What are the key properties of dodec-1-en-3-yl 2,2,2-trifluoroacetate?
dodec-1-en-3-yl 2,2,2-trifluoroacetate has a molecular weight of 280.33 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-en-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 71364729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).