1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol

C137H185NO15S2 — CID 161093611

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)Nc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C(C)(C)C.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H38O2.C23H38O2.C22H23NO5S.C20H17OS.C17H28O2.3C10H14O/c1-6-16(2)19-7-9-22(10-8-19)26-24(25(3,4)5)27-23-20-12-17-11-18(14-20)15-21(23)13-17;1-6-18(2)20-12-14-21(15-13-20)25-22(23(3,4)5)24-17-16-19-10-8-7-9-11-19;1-3-15(2)16-10-12-17(13-11-16)28-14-22(24)23-20-8-4-7-19-18(20)6-5-9-21(19)29(25,26)27;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;1-7-13(3)14-9-11-15(12-10-14)19-16(18-8-2)17(4,5)6;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-10,16-18,20-21,23-24H,6,11-15H2,1-5H3;12-15,18-19,22H,6-11,16-17H2,1-5H3;4-13,15H,3,14H2,1-2H3,(H,23,24)(H,25,26,27);1-12,21H,13-14H2;9-13,16H,7-8H2,1-6H3;3*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1
InChIKeyUHMPXXSPZGQDBV-UHFFFAOYSA-M
MW2150.11 g/mol
LogP36.98
Rot. Bonds36

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol (PubChem CID 161093611) has the molecular formula C137H185NO15S2 and a molecular weight of 2150.11 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol
PubChem CID161093611
Molecular FormulaC137H185NO15S2
Molecular Weight2150.11 g/mol
Exact Mass2148.32
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)Nc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C(C)(C)C.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H38O2.C23H38O2.C22H23NO5S.C20H17OS.C17H28O2.3C10H14O/c1-6-16(2)19-7-9-22(10-8-19)26-24(25(3,4)5)27-23-20-12-17-11-18(14-20)15-21(23)13-17;1-6-18(2)20-12-14-21(15-13-20)25-22(23(3,4)5)24-17-16-19-10-8-7-9-11-19;1-3-15(2)16-10-12-17(13-11-16)28-14-22(24)23-20-8-4-7-19-18(20)6-5-9-21(19)29(25,26)27;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;1-7-13(3)14-9-11-15(12-10-14)19-16(18-8-2)17(4,5)6;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-10,16-18,20-21,23-24H,6,11-15H2,1-5H3;12-15,18-19,22H,6-11,16-17H2,1-5H3;4-13,15H,3,14H2,1-2H3,(H,23,24)(H,25,26,27);1-12,21H,13-14H2;9-13,16H,7-8H2,1-6H3;3*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1
InChIKeyUHMPXXSPZGQDBV-UHFFFAOYSA-M
XLogP36.98
TPSA231.83 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002150.11
LogP ≤ 536.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol with MolForge

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Related Compounds

4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane;1-[(4-butan-2-ylphenoxy)methyl]naphthalene
CID 160596052
4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 160796583
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate
CID 158892506
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane
CID 160516608
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;1-butan-2-yl-4-phenylmethoxybenzene
CID 157125767
2-[4-[(2S)-butan-2-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 918616
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane
CID 159180214
4-(6-butan-2-ylnaphthalen-2-yl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethoxy]benzenesulfonate;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(2-methylphenyl)sulfanium
CID 158198528
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
CID 158900602
bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 158475951
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-ethylbenzene
CID 140648633
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol (CID 161093611) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)Nc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.CCOC(Oc1ccc(C(C)CC)cc1)C(C)(C)C.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol?
The InChIKey is UHMPXXSPZGQDBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38O2.C23H38O2.C22H23NO5S.C20H17OS.C17H28O2.3C10H14O/c1-6-16(2)19-7-9-22(10-8-19)26-24(25(3,4)5)27-23-20-12-17-11-18(14-20)15-21(23)13-17;1-6-18(2)20-12-14-21(15-13-20)25-22(23(3,4)5)24-17-16-19-10-8-7-9-11-19;1-3-15(2)16-10-12-17(13-11-16)28-14-22(24)23-20-8-4-7-19-18(20)6-5-9-21(19)29(25,26)27;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;1-7-13(3)14-9-11-15(12-10-14)19-16(18-8-2)17(4,5)6;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-10,16-18,20-21,23-24H,6,11-15H2,1-5H3;12-15,18-19,22H,6-11,16-17H2,1-5H3;4-13,15H,3,14H2,1-2H3,(H,23,24)(H,25,26,27);1-12,21H,13-14H2;9-13,16H,7-8H2,1-6H3;3*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol has a molecular weight of 2150.11 g/mol, XLogP of 36.98, 36 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol is sourced from PubChem (CID 161093611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).