1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium

C154H221F3O27S2 — CID 157144372

IUPAC1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium
SMILESC.C1CC2CC1C1C3CCC(C3)C21.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCOC(=O)C(C)(C)CC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H26O3.C15H24O.C14H14.2C13H18O5.C13H24O2.C12H16O3.C12H18.C10H14O.C9H15F3O5S.C8H16O2.CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16;1-5-8(3,4)7(9)10-6-2;/h1-15H;11-12,18H,4-10H2,1-3H3;8-12H,6-7H2,1-5H3;3-10H,1-2H3;2*6-10H,4-5H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;7-12H,1-6H2;4-8,11H,3H2,1-2H3;6H,4-5H2,1-3H3,(H,14,15,16);5-6H2,1-4H3;1H4/q+1;;;;;;;;;;;;/p-1
InChIKeyAKNULAYHMMDCKY-UHFFFAOYSA-M
MW2625.56 g/mol
LogP35.22
Rot. Bonds33

About 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium

1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium (PubChem CID 157144372) has the molecular formula C154H221F3O27S2 and a molecular weight of 2625.56 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium
PubChem CID157144372
Molecular FormulaC154H221F3O27S2
Molecular Weight2625.56 g/mol
Exact Mass2623.53
IUPAC Name1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium
SMILESC.C1CC2CC1C1C3CCC(C3)C21.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCOC(=O)C(C)(C)CC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H26O3.C15H24O.C14H14.2C13H18O5.C13H24O2.C12H16O3.C12H18.C10H14O.C9H15F3O5S.C8H16O2.CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16;1-5-8(3,4)7(9)10-6-2;/h1-15H;11-12,18H,4-10H2,1-3H3;8-12H,6-7H2,1-5H3;3-10H,1-2H3;2*6-10H,4-5H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;7-12H,1-6H2;4-8,11H,3H2,1-2H3;6H,4-5H2,1-3H3,(H,14,15,16);5-6H2,1-4H3;1H4/q+1;;;;;;;;;;;;/p-1
InChIKeyAKNULAYHMMDCKY-UHFFFAOYSA-M
XLogP35.22
TPSA382.28 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002625.56
LogP ≤ 535.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium (CID 157144372) is 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium is C.C1CC2CC1C1C3CCC(C3)C21.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCOC(=O)C(C)(C)CC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium?
The InChIKey is AKNULAYHMMDCKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H26O3.C15H24O.C14H14.2C13H18O5.C13H24O2.C12H16O3.C12H18.C10H14O.C9H15F3O5S.C8H16O2.CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16;1-5-8(3,4)7(9)10-6-2;/h1-15H;11-12,18H,4-10H2,1-3H3;8-12H,6-7H2,1-5H3;3-10H,1-2H3;2*6-10H,4-5H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;7-12H,1-6H2;4-8,11H,3H2,1-2H3;6H,4-5H2,1-3H3,(H,14,15,16);5-6H2,1-4H3;1H4/q+1;;;;;;;;;;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium?
1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium has a molecular weight of 2625.56 g/mol, XLogP of 35.22, 33 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium is sourced from PubChem (CID 157144372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).