bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane

C109H189F2NO21S2 — CID 159124844

About bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane

bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane (PubChem CID 159124844) has the molecular formula C109H189F2NO21S2 and a molecular weight of 1951.83 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane
• PubChem CID: 159124844
• Molecular Formula: C109H189F2NO21S2
• Molecular Weight: 1951.83 g/mol
• Exact Mass: 1950.32
• IUPAC Name: bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C17H21NO6.C16H26O3.C13H24O2.C10H16F2O7S.2C10H14O.12CH4/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h4-5,10-13,17H,1-3,6-9,14-16H2;9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q+1;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: KGDNYKAKVJLAQN-UHFFFAOYSA-M
• XLogP: 27.75
• TPSA: 335.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.83
LogP ≤ 5	27.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

The IUPAC name of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane (CID 159124844) is bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane.

What is the SMILES notation for bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

The canonical SMILES for bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

The InChIKey is KGDNYKAKVJLAQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27OS.C17H21NO6.C16H26O3.C13H24O2.C10H16F2O7S.2C10H14O.12CH4/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h4-5,10-13,17H,1-3,6-9,14-16H2;9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;12*1H4/q+1;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane has a molecular weight of 1951.83 g/mol, XLogP of 27.75, 27 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane is sourced from PubChem (CID 159124844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).