1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane

C26H41F11O — CID 54377064

IUPAC1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane
SMILESCCCCCCCCCCCCCCCCCCCCO/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H41F11O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-22(24(29,30)31)21(27)23(28,25(32,33)34)26(35,36)37/h2-20H2,1H3/b22-21+
InChIKeyYSMCBKWZSPQPJK-QURGRASLSA-N
MW578.59 g/mol
LogP11.62
Rot. Bonds21

About 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane

1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane (PubChem CID 54377064) has the molecular formula C26H41F11O and a molecular weight of 578.59 g/mol. Its IUPAC name is 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane.

Molecular Properties

Compound Name1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane
PubChem CID54377064
Molecular FormulaC26H41F11O
Molecular Weight578.59 g/mol
Exact Mass578.30
IUPAC Name1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane
SMILESCCCCCCCCCCCCCCCCCCCCO/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H41F11O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-22(24(29,30)31)21(27)23(28,25(32,33)34)26(35,36)37/h2-20H2,1H3/b22-21+
InChIKeyYSMCBKWZSPQPJK-QURGRASLSA-N
XLogP11.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
CID 12726234
2-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
CID 134881341
1-[1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxyoctadecane
CID 54153874
1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane;1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
CID 54377062
1-[1,1,1,2,5,5,6,6,7,7,7-Undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane
CID 139711765
5,6-Bis(2,2,2-trifluoroethoxy)pentadec-5-ene
CID 141403784
3-Ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-ene
CID 173333925
1-[4,4,4-Trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
CID 54377063

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane?
The IUPAC name of 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane (CID 54377064) is 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane.
What is the SMILES notation for 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane?
The canonical SMILES for 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane is CCCCCCCCCCCCCCCCCCCCO/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane?
The InChIKey is YSMCBKWZSPQPJK-QURGRASLSA-N. The full InChI is InChI=1S/C26H41F11O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-22(24(29,30)31)21(27)23(28,25(32,33)34)26(35,36)37/h2-20H2,1H3/b22-21+.
What are the key properties of 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane?
1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane has a molecular weight of 578.59 g/mol, XLogP of 11.62, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane is sourced from PubChem (CID 54377064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).