2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane

C24H38F8O — CID 89107825

IUPAC2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
SMILESCCC(C)(C)C1C(C)C2CC1C(C(C)(C)CC)C2(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C24H38F8O/c1-9-19(4,5)16-13(3)15-11-14(16)17(20(6,7)10-2)21(15,8)33-12-22(27,28)24(31,32)23(29,30)18(25)26/h13-18H,9-12H2,1-8H3
InChIKeyJSVGSCHEFASCEU-UHFFFAOYSA-N
MW494.55 g/mol
LogP8.32
Rot. Bonds10

About 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane

2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane (PubChem CID 89107825) has the molecular formula C24H38F8O and a molecular weight of 494.55 g/mol. Its IUPAC name is 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
PubChem CID89107825
Molecular FormulaC24H38F8O
Molecular Weight494.55 g/mol
Exact Mass494.28
IUPAC Name2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
SMILESCCC(C)(C)C1C(C)C2CC1C(C(C)(C)CC)C2(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C24H38F8O/c1-9-19(4,5)16-13(3)15-11-14(16)17(20(6,7)10-2)21(15,8)33-12-22(27,28)24(31,32)23(29,30)18(25)26/h13-18H,9-12H2,1-8H3
InChIKeyJSVGSCHEFASCEU-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5,6-Trimethyl-2-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20756283
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781749
5-[2-Ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20781757
2,3-Diethyl-1-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 21063609
2,3-Diethyl-7-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)-5-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 21063611
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane
CID 21301218
7-(1,1,1,3,3,3-Hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-5-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 57806693
5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononoxy)-2,3-dimethylbicyclo[2.2.1]heptane
CID 57940005
2,3-Dimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
CID 57940022
2-(2-Ethoxy-1,1,1-trifluoropropan-2-yl)-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 58205753
2-(3,5-Diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 58205766
2-(2-Ethoxy-1,1,1-trifluoropropan-2-yl)-2-fluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 58205785

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane?
The IUPAC name of 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane (CID 89107825) is 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane is CCC(C)(C)C1C(C)C2CC1C(C(C)(C)CC)C2(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane?
The InChIKey is JSVGSCHEFASCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F8O/c1-9-19(4,5)16-13(3)15-11-14(16)17(20(6,7)10-2)21(15,8)33-12-22(27,28)24(31,32)23(29,30)18(25)26/h13-18H,9-12H2,1-8H3.
What are the key properties of 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane?
2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane has a molecular weight of 494.55 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane is sourced from PubChem (CID 89107825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).