(4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C117H175F3O26S2 — CID 157167847

IUPAC(4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C2CC(COCOCC(C)(C)C)C(C2)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)OC(C)(C)C.CCC1(OC(=O)C(C)(C)CC)CCC(C(C)(C)C)CC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C18H34O2.C18H15S.C16H30O2.C13H18O5.C12H16O3.C8H18O.2C6H8O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-8-17(6,7)15(19)20-18(9-2)12-10-14(11-13-18)16(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-12(2)15-7-13(11)6-14(15)8-17-10-18-9-16(3,4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-7(2)9-8(3,4)5;2*1-3-4(2)6(8)9-5(3)7/h12-14H,4-11H2,1-3H3,(H,26,27,28);14H,8-13H2,1-7H3;1-15H;11-15H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;7H,6H2,1-5H3;2*3-4H,1-2H3/q;;+1;;;;;;/p-1
InChIKeyANCXELVHRBLHHP-UHFFFAOYSA-M
MW2118.79 g/mol
LogP24.47
Rot. Bonds27

About (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

(4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157167847) has the molecular formula C117H175F3O26S2 and a molecular weight of 2118.79 g/mol. Its IUPAC name is (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name(4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157167847
Molecular FormulaC117H175F3O26S2
Molecular Weight2118.79 g/mol
Exact Mass2117.18
IUPAC Name(4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C2CC(COCOCC(C)(C)C)C(C2)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)OC(C)(C)C.CCC1(OC(=O)C(C)(C)CC)CCC(C(C)(C)C)CC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C18H34O2.C18H15S.C16H30O2.C13H18O5.C12H16O3.C8H18O.2C6H8O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-8-17(6,7)15(19)20-18(9-2)12-10-14(11-13-18)16(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-12(2)15-7-13(11)6-14(15)8-17-10-18-9-16(3,4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-7(2)9-8(3,4)5;2*1-3-4(2)6(8)9-5(3)7/h12-14H,4-11H2,1-3H3,(H,26,27,28);14H,8-13H2,1-7H3;1-15H;11-15H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;7H,6H2,1-5H3;2*3-4H,1-2H3/q;;+1;;;;;;/p-1
InChIKeyANCXELVHRBLHHP-UHFFFAOYSA-M
XLogP24.47
TPSA358.89 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.79
LogP ≤ 524.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157167847) is (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C2CC(COCOCC(C)(C)C)C(C2)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)OC(C)(C)C.CCC1(OC(=O)C(C)(C)CC)CCC(C(C)(C)C)CC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is ANCXELVHRBLHHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H34O2.C18H15S.C16H30O2.C13H18O5.C12H16O3.C8H18O.2C6H8O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-8-17(6,7)15(19)20-18(9-2)12-10-14(11-13-18)16(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-12(2)15-7-13(11)6-14(15)8-17-10-18-9-16(3,4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-7(2)9-8(3,4)5;2*1-3-4(2)6(8)9-5(3)7/h12-14H,4-11H2,1-3H3,(H,26,27,28);14H,8-13H2,1-7H3;1-15H;11-15H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;7H,6H2,1-5H3;2*3-4H,1-2H3/q;;+1;;;;;;/p-1.
What are the key properties of (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
(4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2118.79 g/mol, XLogP of 24.47, 27 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157167847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).