1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium

C119H158F2O13S2 — CID 157403167

IUPAC1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
SMILESCC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(CC2CCCCC2)OC(C)C)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OC2Cc3cccc4cccc2c34)C(C)C)cc1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H30O2.C22H32O2.C21H34O2.C20H19OS.C11H14.C10H14O.C9H16F2O5S/c1-5-18(4)19-12-14-22(15-13-19)27-26(17(2)3)28-24-16-21-10-6-8-20-9-7-11-23(24)25(20)21;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-15,17-18,24,26H,5,16H2,1-4H3;5-8,15-18,21H,4,9-14H2,1-3H3;11-14,16-18,21H,5-10,15H2,1-4H3;1-14,21H,15-16H2;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q;;;+1;;;/p-1
InChIKeyBNKHHHLHIDBPKD-UHFFFAOYSA-M
MW1898.69 g/mol
LogP30.79
Rot. Bonds33

About 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium

1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium (PubChem CID 157403167) has the molecular formula C119H158F2O13S2 and a molecular weight of 1898.69 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
PubChem CID157403167
Molecular FormulaC119H158F2O13S2
Molecular Weight1898.69 g/mol
Exact Mass1897.11
IUPAC Name1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
SMILESCC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(CC2CCCCC2)OC(C)C)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OC2Cc3cccc4cccc2c34)C(C)C)cc1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H30O2.C22H32O2.C21H34O2.C20H19OS.C11H14.C10H14O.C9H16F2O5S/c1-5-18(4)19-12-14-22(15-13-19)27-26(17(2)3)28-24-16-21-10-6-8-20-9-7-11-23(24)25(20)21;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-15,17-18,24,26H,5,16H2,1-4H3;5-8,15-18,21H,4,9-14H2,1-3H3;11-14,16-18,21H,5-10,15H2,1-4H3;1-14,21H,15-16H2;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q;;;+1;;;/p-1
InChIKeyBNKHHHLHIDBPKD-UHFFFAOYSA-M
XLogP30.79
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.69
LogP ≤ 530.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
4-Butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157160580
1-Butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157174031
2-[3-Butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157194131
4-[2-Cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
CID 157217522
1-Butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;10-phenylphenoxathiin-10-ium
CID 157378898
2-[2-[2-(1-Adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
CID 157379016
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 157496353
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(cyclohexylmethoxy)methyl]bicyclo[2.2.1]heptane;(4-butan-2-ylphenyl) acetate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157523156
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);9-[[1-(4-butan-2-ylphenoxy)-2-cycloheptylethoxy]methyl]-9H-fluorene;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[(4-butan-2-ylphenoxy)-ethoxymethyl]adamantane;1-[2-(4-butan-2-ylphenoxy)-2-propoxyethyl]adamantane;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium
CID 157527697
4-Butan-2-ylphenol;2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;tris(4-methylphenyl)sulfanium
CID 157535862
1-Butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane
CID 157535897

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium (CID 157403167) is 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium is CC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(CC2CCCCC2)OC(C)C)cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OC2Cc3cccc4cccc2c34)C(C)C)cc1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium?
The InChIKey is BNKHHHLHIDBPKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30O2.C22H32O2.C21H34O2.C20H19OS.C11H14.C10H14O.C9H16F2O5S/c1-5-18(4)19-12-14-22(15-13-19)27-26(17(2)3)28-24-16-21-10-6-8-20-9-7-11-23(24)25(20)21;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-15,17-18,24,26H,5,16H2,1-4H3;5-8,15-18,21H,4,9-14H2,1-3H3;11-14,16-18,21H,5-10,15H2,1-4H3;1-14,21H,15-16H2;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q;;;+1;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium?
1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium has a molecular weight of 1898.69 g/mol, XLogP of 30.79, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(2-cyclohexyl-1-propan-2-yloxyethoxy)benzene;4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;1-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-1,2-dihydroacenaphthylene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 157403167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).