1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate

C130H230F6O19S3 — CID 158803279

About 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate

1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 158803279) has the molecular formula C130H230F6O19S3 and a molecular weight of 2307.44 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
• PubChem CID: 158803279
• Molecular Formula: C130H230F6O19S3
• Molecular Weight: 2307.44 g/mol
• Exact Mass: 2305.61
• IUPAC Name: 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C20H29OS.C18H28O2.C17H20F6O8S2.C15H22O2.2C13H24O2.2C10H14O.14CH4/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-14(2,3)13(24)30-10-9-11-5-7-12(8-6-11)31-33(28,29)17(22,23)15(18,19)16(20,21)32(25,26)27;1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h10-13,16H,3-9,14-15H2,1-2H3;10-15,17H,4-9H2,1-3H3;5-8H,4,9-10H2,1-3H3,(H,25,26,27);7-10,12,15H,3-6,11H2,1-2H3;2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: ITTISWJOKKOQCL-UHFFFAOYSA-M
• XLogP: 39.86
• TPSA: 273.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.44
LogP ≤ 5	39.86
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate (CID 158803279) is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The InChIKey is ITTISWJOKKOQCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29OS.C18H28O2.C17H20F6O8S2.C15H22O2.2C13H24O2.2C10H14O.14CH4/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-14(2,3)13(24)30-10-9-11-5-7-12(8-6-11)31-33(28,29)17(22,23)15(18,19)16(20,21)32(25,26)27;1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;/h10-13,16H,3-9,14-15H2,1-2H3;10-15,17H,4-9H2,1-3H3;5-8H,4,9-10H2,1-3H3,(H,25,26,27);7-10,12,15H,3-6,11H2,1-2H3;2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;14*1H4/q+1;;;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 2307.44 g/mol, XLogP of 39.86, 36 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-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)oxane;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158803279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).