1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene

C20H33F7O2 — CID 175810657

IUPAC1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene
SMILESCCCCCCCCC(F)C=C(OCC(OCCCCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-3-5-7-8-9-10-12-16(21)14-17(19(22,23)24)29-15-18(20(25,26)27)28-13-11-6-4-2/h14,16,18H,3-13,15H2,1-2H3
InChIKeyZPQPHTYUWJBZBJ-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.68
Rot. Bonds16

About 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene

1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene (PubChem CID 175810657) has the molecular formula C20H33F7O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene.

Molecular Properties

Compound Name1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene
PubChem CID175810657
Molecular FormulaC20H33F7O2
Molecular Weight438.47 g/mol
Exact Mass438.24
IUPAC Name1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene
SMILESCCCCCCCCC(F)C=C(OCC(OCCCCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H33F7O2/c1-3-5-7-8-9-10-12-16(21)14-17(19(22,23)24)29-15-18(20(25,26)27)28-13-11-6-4-2/h14,16,18H,3-13,15H2,1-2H3
InChIKeyZPQPHTYUWJBZBJ-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene?
The IUPAC name of 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene (CID 175810657) is 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene.
What is the SMILES notation for 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene?
The canonical SMILES for 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene is CCCCCCCCC(F)C=C(OCC(OCCCCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene?
The InChIKey is ZPQPHTYUWJBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F7O2/c1-3-5-7-8-9-10-12-16(21)14-17(19(22,23)24)29-15-18(20(25,26)27)28-13-11-6-4-2/h14,16,18H,3-13,15H2,1-2H3.
What are the key properties of 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene?
1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene has a molecular weight of 438.47 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4-tetrafluoro-2-(3,3,3-trifluoro-2-pentoxypropoxy)dodec-2-ene is sourced from PubChem (CID 175810657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).