1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium

C150H197F15N2O29S4 — CID 158541130

About 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium

1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium (PubChem CID 158541130) has the molecular formula C150H197F15N2O29S4 and a molecular weight of 2905.45 g/mol. Its IUPAC name is 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
• PubChem CID: 158541130
• Molecular Formula: C150H197F15N2O29S4
• Molecular Weight: 2905.45 g/mol
• Exact Mass: 2903.26
• IUPAC Name: 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
• SMILES: CCC(C)(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(C)c1.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C21H20F6O8S2.C17H18F6O8S2.C16H28NO.C14H16O.C14H22O.C13H17F3O.C13H18O4.C12H12NO.C10H20O2.2C10H14O/c1-4-18(2,3)17(29)11-15(28)13-9-10-16(14-8-6-5-7-12(13)14)35-37(33,34)21(26,27)19(22,23)20(24,25)36(30,31)32;1-4-9(2)12(24)8-13(25)11-5-6-14(10(3)7-11)31-33(29,30)17(22,23)15(18,19)16(20,21)32(26,27)28;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-10H,4,11H2,1-3H3,(H,30,31,32);5-7,9H,4,8H2,1-3H3,(H,26,27,28);12-13H,5-11H2,1-4H3;4-10,15H,3H2,1-2H3;7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;6-11H,3-5H2,1-2H3;2-10H,1H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3/q;;+1;;;;;+1;;;/p-2
• InChIKey: HONLHYBZVKVTTK-UHFFFAOYSA-L
• XLogP: 35.65
• TPSA: 464.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 49
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2905.45
LogP ≤ 5	35.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?

The IUPAC name of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium (CID 158541130) is 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium.

What is the SMILES notation for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?

The canonical SMILES for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium is CCC(C)(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c2ccccc12.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(C)c1.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?

The InChIKey is HONLHYBZVKVTTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20F6O8S2.C17H18F6O8S2.C16H28NO.C14H16O.C14H22O.C13H17F3O.C13H18O4.C12H12NO.C10H20O2.2C10H14O/c1-4-18(2,3)17(29)11-15(28)13-9-10-16(14-8-6-5-7-12(13)14)35-37(33,34)21(26,27)19(22,23)20(24,25)36(30,31)32;1-4-9(2)12(24)8-13(25)11-5-6-14(10(3)7-11)31-33(29,30)17(22,23)15(18,19)16(20,21)32(26,27)28;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-10H,4,11H2,1-3H3,(H,30,31,32);5-7,9H,4,8H2,1-3H3,(H,26,27,28);12-13H,5-11H2,1-4H3;4-10,15H,3H2,1-2H3;7-11H,6H2,1-5H3;5-9,17H,4H2,1-3H3;6-11H,3-5H2,1-2H3;2-10H,1H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3/q;;+1;;;;;+1;;;/p-2.

What are the key properties of 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?

1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium has a molecular weight of 2905.45 g/mol, XLogP of 35.65, 49 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-methyl-4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonate;1-methoxy-4-phenylpyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium is sourced from PubChem (CID 158541130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).