2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium

C257H352F13N5O51S4 — CID 157213583

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1CC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1c(C)cc(C)cc1C.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H32O2.C18H23NO5.C18H26O2.2C16H28NO.C15H16F6O8S2.C15H22O3.C14H20O4.C14H18O3.2C14H16O.C13H17F3O.C13H24O2.C12H12F4O5S.C12H15NO7S.C12H12NO.C12H16O3.C10H14O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-17(2,3)16(22)23-8-14(21)24-15-10-5-12-11(15)6-13(20)18(12,7-10)9-19;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-6-8-9-16(7-2)12-18-17-14(4)10-13(3)11-15(17)5;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;2*1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(14)20-10-6-5-8(21(17,18)19)7-9(10)13(15)16;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h13-15H,6-12H2,1-5H3;10-12,15H,4-8H2,1-3H3;8-11,14H,4-7,12-13H2,1-3H3;10-11,16H,6-9,12H2,1-5H3;12-13H,5-11H2,1-4H3;5-8H,4H2,1-3H3,(H,23,24,25);7-11H,6H2,1-5H3;7-11H,4-6H2,1-3H3;4-7,10,13H,3,8-9H2,1-2H3;2*4-10,15H,3H2,1-2H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4H2,1-3H3,(H,18,19,20);5-7H,4H2,1-3H3,(H,17,18,19);2-10H,1H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;;2*+1;;;;;;;;;;;+1;;/p-3
InChIKeyASDVFOAKTWHJDE-UHFFFAOYSA-K
MW4702.87 g/mol
LogP59.16
Rot. Bonds74

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium (PubChem CID 157213583) has the molecular formula C257H352F13N5O51S4 and a molecular weight of 4702.87 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
PubChem CID157213583
Molecular FormulaC257H352F13N5O51S4
Molecular Weight4702.87 g/mol
Exact Mass4699.38
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1CC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1c(C)cc(C)cc1C.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H32O2.C18H23NO5.C18H26O2.2C16H28NO.C15H16F6O8S2.C15H22O3.C14H20O4.C14H18O3.2C14H16O.C13H17F3O.C13H24O2.C12H12F4O5S.C12H15NO7S.C12H12NO.C12H16O3.C10H14O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-17(2,3)16(22)23-8-14(21)24-15-10-5-12-11(15)6-13(20)18(12,7-10)9-19;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-6-8-9-16(7-2)12-18-17-14(4)10-13(3)11-15(17)5;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;2*1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(14)20-10-6-5-8(21(17,18)19)7-9(10)13(15)16;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h13-15H,6-12H2,1-5H3;10-12,15H,4-8H2,1-3H3;8-11,14H,4-7,12-13H2,1-3H3;10-11,16H,6-9,12H2,1-5H3;12-13H,5-11H2,1-4H3;5-8H,4H2,1-3H3,(H,23,24,25);7-11H,6H2,1-5H3;7-11H,4-6H2,1-3H3;4-7,10,13H,3,8-9H2,1-2H3;2*4-10,15H,3H2,1-2H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4H2,1-3H3,(H,18,19,20);5-7H,4H2,1-3H3,(H,17,18,19);2-10H,1H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;;2*+1;;;;;;;;;;;+1;;/p-3
InChIKeyASDVFOAKTWHJDE-UHFFFAOYSA-K
XLogP59.16
TPSA799.81 Ų
H-Bond Donors5
H-Bond Acceptors52
Rotatable Bonds74
Heavy Atoms330
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004702.87
LogP ≤ 559.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1052

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium (CID 157213583) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1CC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1c(C)cc(C)cc1C.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
The InChIKey is ASDVFOAKTWHJDE-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H32O2.C18H23NO5.C18H26O2.2C16H28NO.C15H16F6O8S2.C15H22O3.C14H20O4.C14H18O3.2C14H16O.C13H17F3O.C13H24O2.C12H12F4O5S.C12H15NO7S.C12H12NO.C12H16O3.C10H14O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-17(2,3)16(22)23-8-14(21)24-15-10-5-12-11(15)6-13(20)18(12,7-10)9-19;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-6-8-9-16(7-2)12-18-17-14(4)10-13(3)11-15(17)5;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;2*1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(14)20-10-6-5-8(21(17,18)19)7-9(10)13(15)16;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h13-15H,6-12H2,1-5H3;10-12,15H,4-8H2,1-3H3;8-11,14H,4-7,12-13H2,1-3H3;10-11,16H,6-9,12H2,1-5H3;12-13H,5-11H2,1-4H3;5-8H,4H2,1-3H3,(H,23,24,25);7-11H,6H2,1-5H3;7-11H,4-6H2,1-3H3;4-7,10,13H,3,8-9H2,1-2H3;2*4-10,15H,3H2,1-2H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4H2,1-3H3,(H,18,19,20);5-7H,4H2,1-3H3,(H,17,18,19);2-10H,1H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;;2*+1;;;;;;;;;;;+1;;/p-3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium has a molecular weight of 4702.87 g/mol, XLogP of 59.16, 74 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(6-butan-2-ylnaphthalen-2-ol);4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;(4-butan-2-ylphenyl) tert-butyl carbonate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)-3-nitrobenzenesulfonate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;1-(2-ethylhexoxy)-2,4,6-trimethylpyridin-1-ium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;1-methoxy-4-phenylpyridin-1-ium;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium is sourced from PubChem (CID 157213583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).