1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C88H115F5O19S2 — CID 158119806

About 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158119806) has the molecular formula C88H115F5O19S2 and a molecular weight of 1635.99 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 158119806
• Molecular Formula: C88H115F5O19S2
• Molecular Weight: 1635.99 g/mol
• Exact Mass: 1634.74
• IUPAC Name: 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H21F5O9S.C18H14OS.C17H26O.C13H18O5.C12H22O2.C10H14O/c1-4-16(2,3)15(26)31-11-7-5-6-8(12(24)30-10(6)11)9(7)13(25)32-14(17(19,20)21)18(22,23)33(27,28)29;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h6-11,14H,4-5H2,1-3H3,(H,27,28,29);1-14H;8-11,14H,4-7,12-13H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3
• InChIKey: FRLUMNAKSIQJIY-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 273.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.99
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 158119806) is 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is FRLUMNAKSIQJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O9S.C18H14OS.C17H26O.C13H18O5.C12H22O2.C10H14O/c1-4-16(2,3)15(26)31-11-7-5-6-8(12(24)30-10(6)11)9(7)13(25)32-14(17(19,20)21)18(22,23)33(27,28)29;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h6-11,14H,4-5H2,1-3H3,(H,27,28,29);1-14H;8-11,14H,4-7,12-13H2,1-3H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3.

What are the key properties of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1635.99 g/mol, XLogP of 18.79, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158119806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).