butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C206H313F7N4O44S4 — CID 160510035

IUPACbutan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCC1.CCCCC(CC)CO[n+]1ccc(-c2ccccc2)cc1.CCCCCCCCO[n+]1cccc2ccccc21.CO[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H36O3.C19H26NO.C17H24NO.C16H22O6.C16H26O4.C15H26O4.C13H24O2.C12H12NO.C10H17F3NO6S2.C10H20O2.2C10H14O.C10H14.2C8H14F2O5S.C6H12O2/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;1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18;1-2-3-4-5-6-9-15-19-18-14-10-12-16-11-7-8-13-17(16)18;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-5-14(3,4)13(17)18-11-12(16)19-15(6-2)9-7-8-10-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;2*1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;1-4-6(2,3)5(7)8/h10-17,20-21,23H,4-9,18-19H2,1-3H3;6-8,10-15,17H,3-5,9,16H2,1-2H3;7-8,10-14H,2-6,9,15H2,1H3;8-10,12-13H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;5-11H2,1-4H3;5-10H2,1-4H3;2-10H,1H3;4-7H2,1-3H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;2*4-5H2,1-3H3,(H,12,13,14);4H2,1-3H3,(H,7,8)/q;2*+1;;;;;+1;-1;;;;;;;/p-2
InChIKeyQSXRYKZOZWIIHK-UHFFFAOYSA-L
MW3811.01 g/mol
LogP44.91
Rot. Bonds74

About butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 160510035) has the molecular formula C206H313F7N4O44S4 and a molecular weight of 3811.01 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
PubChem CID160510035
Molecular FormulaC206H313F7N4O44S4
Molecular Weight3811.01 g/mol
Exact Mass3808.11
IUPAC Namebutan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCC1.CCCCC(CC)CO[n+]1ccc(-c2ccccc2)cc1.CCCCCCCCO[n+]1cccc2ccccc21.CO[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H36O3.C19H26NO.C17H24NO.C16H22O6.C16H26O4.C15H26O4.C13H24O2.C12H12NO.C10H17F3NO6S2.C10H20O2.2C10H14O.C10H14.2C8H14F2O5S.C6H12O2/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;1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18;1-2-3-4-5-6-9-15-19-18-14-10-12-16-11-7-8-13-17(16)18;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-5-14(3,4)13(17)18-11-12(16)19-15(6-2)9-7-8-10-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;2*1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;1-4-6(2,3)5(7)8/h10-17,20-21,23H,4-9,18-19H2,1-3H3;6-8,10-15,17H,3-5,9,16H2,1-2H3;7-8,10-14H,2-6,9,15H2,1H3;8-10,12-13H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;5-11H2,1-4H3;5-10H2,1-4H3;2-10H,1H3;4-7H2,1-3H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;2*4-5H2,1-3H3,(H,12,13,14);4H2,1-3H3,(H,7,8)/q;2*+1;;;;;+1;-1;;;;;;;/p-2
InChIKeyQSXRYKZOZWIIHK-UHFFFAOYSA-L
XLogP44.91
TPSA671.32 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds74
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003811.01
LogP ≤ 544.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 160510035) is butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCC1.CCCCC(CC)CO[n+]1ccc(-c2ccccc2)cc1.CCCCCCCCO[n+]1cccc2ccccc21.CO[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is QSXRYKZOZWIIHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H36O3.C19H26NO.C17H24NO.C16H22O6.C16H26O4.C15H26O4.C13H24O2.C12H12NO.C10H17F3NO6S2.C10H20O2.2C10H14O.C10H14.2C8H14F2O5S.C6H12O2/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;1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18;1-2-3-4-5-6-9-15-19-18-14-10-12-16-11-7-8-13-17(16)18;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-5-14(3,4)13(17)18-11-12(16)19-15(6-2)9-7-8-10-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13;1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;2*1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14;1-4-6(2,3)5(7)8/h10-17,20-21,23H,4-9,18-19H2,1-3H3;6-8,10-15,17H,3-5,9,16H2,1-2H3;7-8,10-14H,2-6,9,15H2,1H3;8-10,12-13H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;5-11H2,1-4H3;5-10H2,1-4H3;2-10H,1H3;4-7H2,1-3H3;7H2,1-6H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;2*4-5H2,1-3H3,(H,12,13,14);4H2,1-3H3,(H,7,8)/q;2*+1;;;;;+1;-1;;;;;;;/p-2.
What are the key properties of butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 3811.01 g/mol, XLogP of 44.91, 74 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;bis(4-butan-2-ylphenol);tert-butyl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate);3-(2,2-dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;1-octoxyquinolin-1-ium;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 160510035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).