1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane

C50H94F8O2 — CID 126586745

IUPAC1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane
SMILESCC(C)(CCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)CC(CCOCCCCCCCCCCCCCCCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C50H94F8O2/c1-46(2,3)45(36-43-60-41-34-30-26-22-18-13-9-6-7-12-16-20-24-28-32-39-49(53,54)55)44-47(4,5)37-35-42-59-40-33-29-25-21-17-14-10-8-11-15-19-23-27-31-38-48(51,52)50(56,57)58/h45H,6-44H2,1-5H3
InChIKeyWSXMZNGKOLFLKV-UHFFFAOYSA-N
MW879.28 g/mol
LogP19.12
Rot. Bonds43

About 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane

1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane (PubChem CID 126586745) has the molecular formula C50H94F8O2 and a molecular weight of 879.28 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane
PubChem CID126586745
Molecular FormulaC50H94F8O2
Molecular Weight879.28 g/mol
Exact Mass878.71
IUPAC Name1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane
SMILESCC(C)(CCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)CC(CCOCCCCCCCCCCCCCCCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C50H94F8O2/c1-46(2,3)45(36-43-60-41-34-30-26-22-18-13-9-6-7-12-16-20-24-28-32-39-49(53,54)55)44-47(4,5)37-35-42-59-40-33-29-25-21-17-14-10-8-11-15-19-23-27-31-38-48(51,52)50(56,57)58/h45H,6-44H2,1-5H3
InChIKeyWSXMZNGKOLFLKV-UHFFFAOYSA-N
XLogP19.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.28
LogP ≤ 519.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane?
The IUPAC name of 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane (CID 126586745) is 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane is CC(C)(CCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)CC(CCOCCCCCCCCCCCCCCCCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane?
The InChIKey is WSXMZNGKOLFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H94F8O2/c1-46(2,3)45(36-43-60-41-34-30-26-22-18-13-9-6-7-12-16-20-24-28-32-39-49(53,54)55)44-47(4,5)37-35-42-59-40-33-29-25-21-17-14-10-8-11-15-19-23-27-31-38-48(51,52)50(56,57)58/h45H,6-44H2,1-5H3.
What are the key properties of 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane?
1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane has a molecular weight of 879.28 g/mol, XLogP of 19.12, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane is sourced from PubChem (CID 126586745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).