butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane

C315H449F16NO60S10-6 — CID 160521195

IUPACbutan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane
SMILESC.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1C2CC3CC(C2)CC1(OC(=O)C(C)(C)CC)C3.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C26H36O3.C24H36O2.C20H32O2.C20H17OS.C18H30O2.C17H21NO6.2C13H14F6O6S2.2C13H24O2.3C10H14O3S.C10H20O2.7C10H14O.C10H14.C9H16F2O5S.C8H14F2O5S.CH4/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-5-15-14-8-12-7-13(9-14)11-18(15,10-12)20-16(19)17(3,4)6-2;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;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;3*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;7*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;/h10-17,20-21,23H,4-9,18-19H2,1-3H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;10-13,16-18H,4-9,14-15H2,1-3H3;1-12,21H,13-14H2;12-15H,5-11H2,1-4H3;9-10,12-13H,4-7H2,1-3H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*5-10H2,1-4H3;3*4-8H,3H2,1-2H3,(H,11,12,13);7H2,1-6H3;7*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14);1H4/q;;;+1;;;;;;;;;;;;;;;;;;;;;/p-7
InChIKeyQUHBNAGAWVTHHZ-UHFFFAOYSA-G
MW5834.64 g/mol
LogP80.35
Rot. Bonds98

About butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane

butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane (PubChem CID 160521195) has the molecular formula C315H449F16NO60S10-6 and a molecular weight of 5834.64 g/mol. Its IUPAC name is butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane.

Molecular Properties

Compound Namebutan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane
PubChem CID160521195
Molecular FormulaC315H449F16NO60S10-6
Molecular Weight5834.64 g/mol
Exact Mass5829.91
IUPAC Namebutan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane
SMILESC.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1C2CC3CC(C2)CC1(OC(=O)C(C)(C)CC)C3.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C26H36O3.C24H36O2.C20H32O2.C20H17OS.C18H30O2.C17H21NO6.2C13H14F6O6S2.2C13H24O2.3C10H14O3S.C10H20O2.7C10H14O.C10H14.C9H16F2O5S.C8H14F2O5S.CH4/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-5-15-14-8-12-7-13(9-14)11-18(15,10-12)20-16(19)17(3,4)6-2;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;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;3*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;7*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;/h10-17,20-21,23H,4-9,18-19H2,1-3H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;10-13,16-18H,4-9,14-15H2,1-3H3;1-12,21H,13-14H2;12-15H,5-11H2,1-4H3;9-10,12-13H,4-7H2,1-3H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*5-10H2,1-4H3;3*4-8H,3H2,1-2H3,(H,11,12,13);7H2,1-6H3;7*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14);1H4/q;;;+1;;;;;;;;;;;;;;;;;;;;;/p-7
InChIKeyQUHBNAGAWVTHHZ-UHFFFAOYSA-G
XLogP80.35
TPSA974.08 Ų
H-Bond Donors8
H-Bond Acceptors61
Rotatable Bonds98
Heavy Atoms402
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005834.64
LogP ≤ 580.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1061

Analyze butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane?
The IUPAC name of butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane (CID 160521195) is butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane.
What is the SMILES notation for butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane?
The canonical SMILES for butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane is C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1C2CC3CC(C2)CC1(OC(=O)C(C)(C)CC)C3.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane?
The InChIKey is QUHBNAGAWVTHHZ-UHFFFAOYSA-G. The full InChI is InChI=1S/C26H36O3.C24H36O2.C20H32O2.C20H17OS.C18H30O2.C17H21NO6.2C13H14F6O6S2.2C13H24O2.3C10H14O3S.C10H20O2.7C10H14O.C10H14.C9H16F2O5S.C8H14F2O5S.CH4/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-5-15-14-8-12-7-13(9-14)11-18(15,10-12)20-16(19)17(3,4)6-2;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;2*1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;3*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;7*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;/h10-17,20-21,23H,4-9,18-19H2,1-3H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;10-13,16-18H,4-9,14-15H2,1-3H3;1-12,21H,13-14H2;12-15H,5-11H2,1-4H3;9-10,12-13H,4-7H2,1-3H3;2*4-8H,3H2,1-2H3,(H,20,21,22);2*5-10H2,1-4H3;3*4-8H,3H2,1-2H3,(H,11,12,13);7H2,1-6H3;7*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14);1H4/q;;;+1;;;;;;;;;;;;;;;;;;;;;/p-7.
What are the key properties of butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane?
butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane has a molecular weight of 5834.64 g/mol, XLogP of 80.35, 98 rotatable bonds, 8 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;tris(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;heptakis(4-butan-2-ylphenol);8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);tert-butyl 2,2-dimethylbutanoate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1-adamantyl) 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);methane is sourced from PubChem (CID 160521195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).