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

C27H37F17O — CID 54153874

IUPAC1-[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
SMILESCCCCCCCCCCCCCCCCCCOC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)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(23(30,31)32)19(21(28,24(33,34)35)25(36,37)38)22(29,26(39,40)41)27(42,43)44/h2-18H2,1H3
InChIKeyOJRBGTRBJDLDLN-UHFFFAOYSA-N
MW700.56 g/mol
LogP12.75
Rot. Bonds20

About 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

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 (PubChem CID 54153874) has the molecular formula C27H37F17O and a molecular weight of 700.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID54153874
Molecular FormulaC27H37F17O
Molecular Weight700.56 g/mol
Exact Mass700.26
IUPAC Name1-[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
SMILESCCCCCCCCCCCCCCCCCCOC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)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(23(30,31)32)19(21(28,24(33,34)35)25(36,37)38)22(29,26(39,40)41)27(42,43)44/h2-18H2,1H3
InChIKeyOJRBGTRBJDLDLN-UHFFFAOYSA-N
XLogP12.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
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'}

Analyze 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 with MolForge

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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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCOC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OJRBGTRBJDLDLN-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(23(30,31)32)19(21(28,24(33,34)35)25(36,37)38)22(29,26(39,40)41)27(42,43)44/h2-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 700.56 g/mol, XLogP of 12.75, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54153874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).