1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol

C128H184F6NO26S4- — CID 157058529

IUPAC1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H17O2S2.C19H28F2O7S.C16H26O2.C15H28O2.C14H17NO4.C13H24O2.C11H18F4O5S.2C10H14O/c21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(18)24;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-3-7(2)12(16)18-10-8-4-9-11(10)19-13(17)14(9,5-8)6-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-11H,3-5H2,1-2H3;5-10H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);2*4-8,11H,3H2,1-2H3/q+1;;;;;;;;/p-2
InChIKeyABARPQZLNWJYJG-UHFFFAOYSA-L
MW2395.12 g/mol
LogP29.30
Rot. Bonds37

About 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol

1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol (PubChem CID 157058529) has the molecular formula C128H184F6NO26S4- and a molecular weight of 2395.12 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol.

Molecular Properties

Compound Name1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol
PubChem CID157058529
Molecular FormulaC128H184F6NO26S4-
Molecular Weight2395.12 g/mol
Exact Mass2393.19
IUPAC Name1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H17O2S2.C19H28F2O7S.C16H26O2.C15H28O2.C14H17NO4.C13H24O2.C11H18F4O5S.2C10H14O/c21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(18)24;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-3-7(2)12(16)18-10-8-4-9-11(10)19-13(17)14(9,5-8)6-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-11H,3-5H2,1-2H3;5-10H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);2*4-8,11H,3H2,1-2H3/q+1;;;;;;;;/p-2
InChIKeyABARPQZLNWJYJG-UHFFFAOYSA-L
XLogP29.30
TPSA418.51 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002395.12
LogP ≤ 529.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol?
The IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol (CID 157058529) is 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol.
What is the SMILES notation for 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol?
The canonical SMILES for 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol is CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol?
The InChIKey is ABARPQZLNWJYJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17O2S2.C19H28F2O7S.C16H26O2.C15H28O2.C14H17NO4.C13H24O2.C11H18F4O5S.2C10H14O/c21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(18)24;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-3-7(2)12(16)18-10-8-4-9-11(10)19-13(17)14(9,5-8)6-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,4-10H2,1-3H3;12H,6-11H2,1-5H3;7-11H,3-5H2,1-2H3;5-10H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);2*4-8,11H,3H2,1-2H3/q+1;;;;;;;;/p-2.
What are the key properties of 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol?
1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol has a molecular weight of 2395.12 g/mol, XLogP of 29.30, 37 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;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-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol is sourced from PubChem (CID 157058529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).