bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C126H178F4N2O30S2 — CID 158372049

IUPACbis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCCCCCOC(=O)c1cc[n+](OCCc2ccccc2)cc1.CCO[n+]1ccc(C(=O)O)cc1
InChIInChI=1S/C22H30NO3.C17H28O2.2C16H20F2O7S.C14H20O4.C13H24O2.2C10H14O.C8H9NO3/c1-2-3-4-5-6-10-18-25-22(24)21-13-16-23(17-14-21)26-19-15-20-11-8-7-9-12-20;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;2*1-4-15(2,3)13(19)24-9-11-5-7-12(8-6-11)10-25-14(20)16(17,18)26(21,22)23;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2-12-9-5-3-7(4-6-9)8(10)11/h7-9,11-14,16-17H,2-6,10,15,18-19H2,1H3;11-14H,5-10H2,1-4H3;2*5-8H,4,9-10H2,1-3H3,(H,21,22,23);7-11H,4-6H2,1-3H3;5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-6H,2H2,1H3/q+1;;;;;;;;/p-1
InChIKeyGUSPTIQEHDSGBV-UHFFFAOYSA-M
MW2340.92 g/mol
LogP24.57
Rot. Bonds44

About bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158372049) has the molecular formula C126H178F4N2O30S2 and a molecular weight of 2340.92 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID158372049
Molecular FormulaC126H178F4N2O30S2
Molecular Weight2340.92 g/mol
Exact Mass2339.18
IUPAC Namebis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCCCCCOC(=O)c1cc[n+](OCCc2ccccc2)cc1.CCO[n+]1ccc(C(=O)O)cc1
InChIInChI=1S/C22H30NO3.C17H28O2.2C16H20F2O7S.C14H20O4.C13H24O2.2C10H14O.C8H9NO3/c1-2-3-4-5-6-10-18-25-22(24)21-13-16-23(17-14-21)26-19-15-20-11-8-7-9-12-20;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;2*1-4-15(2,3)13(19)24-9-11-5-7-12(8-6-11)10-25-14(20)16(17,18)26(21,22)23;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2-12-9-5-3-7(4-6-9)8(10)11/h7-9,11-14,16-17H,2-6,10,15,18-19H2,1H3;11-14H,5-10H2,1-4H3;2*5-8H,4,9-10H2,1-3H3,(H,21,22,23);7-11H,4-6H2,1-3H3;5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-6H,2H2,1H3/q+1;;;;;;;;/p-1
InChIKeyGUSPTIQEHDSGBV-UHFFFAOYSA-M
XLogP24.57
TPSA455.08 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds44
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002340.92
LogP ≤ 524.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 157477631
4-Butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158494751
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
1-Butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158699252
4-Butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;[3-[4-(3,3-dimethyl-2-oxopentyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methoxyphenyl)methyl 1-phenylmethoxypyridin-1-ium-4-carboxylate
CID 159180935
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 159807127
Tris(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis(1-(2-ethylhexoxy)-4-phenylpyridin-1-ium);(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;methane;bis(1-methoxy-4-phenylpyridin-1-ium);4-(2-methylbutan-2-yl)phenol;(4-phenylphenyl) 2,2-dimethylbutanoate
CID 160766157

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 158372049) is bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCc1ccc(COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCCCCCOC(=O)c1cc[n+](OCCc2ccccc2)cc1.CCO[n+]1ccc(C(=O)O)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is GUSPTIQEHDSGBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30NO3.C17H28O2.2C16H20F2O7S.C14H20O4.C13H24O2.2C10H14O.C8H9NO3/c1-2-3-4-5-6-10-18-25-22(24)21-13-16-23(17-14-21)26-19-15-20-11-8-7-9-12-20;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;2*1-4-15(2,3)13(19)24-9-11-5-7-12(8-6-11)10-25-14(20)16(17,18)26(21,22)23;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-2-12-9-5-3-7(4-6-9)8(10)11/h7-9,11-14,16-17H,2-6,10,15,18-19H2,1H3;11-14H,5-10H2,1-4H3;2*5-8H,4,9-10H2,1-3H3,(H,21,22,23);7-11H,4-6H2,1-3H3;5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-6H,2H2,1H3/q+1;;;;;;;;/p-1.
What are the key properties of bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 2340.92 g/mol, XLogP of 24.57, 44 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158372049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).