1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane

C27H37F17O — CID 139711765

IUPAC1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H37F17O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-45-20(21(28,25(36,37)38)26(39,40)41)19(23(31,32)33)22(29,30)24(34,35)27(42,43)44/h2-18H2,1H3
InChIKeyYCYDMPMJVKWTCW-UHFFFAOYSA-N
MW700.56 g/mol
LogP12.75
Rot. Bonds21

About 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane

1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane (PubChem CID 139711765) has the molecular formula C27H37F17O and a molecular weight of 700.56 g/mol. Its IUPAC name is 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane.

Molecular Properties

Compound Name1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane
PubChem CID139711765
Molecular FormulaC27H37F17O
Molecular Weight700.56 g/mol
Exact Mass700.26
IUPAC Name1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H37F17O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-45-20(21(28,25(36,37)38)26(39,40)41)19(23(31,32)33)22(29,30)24(34,35)27(42,43)44/h2-18H2,1H3
InChIKeyYCYDMPMJVKWTCW-UHFFFAOYSA-N
XLogP12.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.56
LogP ≤ 512.75
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'}, {'alert_name': 'Perfluorinated_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
5,6-Bis(2,2,2-trifluoroethoxy)pentadec-5-ene
CID 141403784
1-Ethoxy-3,3,4,4,5,5-hexafluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclopentene
CID 167433160
3-Ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-ene
CID 173333925
1,2,4-Trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene
CID 174921420
3,3,4,4,5,5-Hexafluoro-1-(6-methoxyhexoxy)-2-methylcyclopentene
CID 176591345
1-[4,4,4-Trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
CID 54377063
1-[(E)-1,1,1,3,4,5,5,5-octafluoro-4-(trifluoromethyl)pent-2-en-2-yl]oxyicosane
CID 54377064
(1Z)-1-(2-methoxyethyl)-2-[(1Z)-2-(2-methoxyethyl)cyclododecen-1-yl]oxycyclododecene
CID 20405370

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane?
The IUPAC name of 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) is 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane.
What is the SMILES notation for 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane?
The canonical SMILES for 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane is CCCCCCCCCCCCCCCCCCOC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane?
The InChIKey is YCYDMPMJVKWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F17O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-45-20(21(28,25(36,37)38)26(39,40)41)19(23(31,32)33)22(29,30)24(34,35)27(42,43)44/h2-18H2,1H3.
What are the key properties of 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane?
1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane has a molecular weight of 700.56 g/mol, XLogP of 12.75, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,2,5,5,6,6,7,7,7-undecafluoro-2,4-bis(trifluoromethyl)hept-3-en-3-yl]oxyoctadecane is sourced from PubChem (CID 139711765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).