4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C133H196F2O26S2 — CID 158722185

IUPAC4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H30F2O7S.C20H32O2.C18H13S.C16H26O3.C14H26O2.C13H18O5.C12H22O2.C10H16O4.C10H14O/c1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,5-11H2,1-4H3,(H,25,26,27);12-17H,5-11H2,1-4H3;1-13H;11-12,18H,4-10H2,1-3H3;11H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyIKBATSJOIBSIQE-UHFFFAOYSA-M
MW2313.13 g/mol
LogP29.44
Rot. Bonds30

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 158722185) has the molecular formula C133H196F2O26S2 and a molecular weight of 2313.13 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID158722185
Molecular FormulaC133H196F2O26S2
Molecular Weight2313.13 g/mol
Exact Mass2311.34
IUPAC Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H30F2O7S.C20H32O2.C18H13S.C16H26O3.C14H26O2.C13H18O5.C12H22O2.C10H16O4.C10H14O/c1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,5-11H2,1-4H3,(H,25,26,27);12-17H,5-11H2,1-4H3;1-13H;11-12,18H,4-10H2,1-3H3;11H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyIKBATSJOIBSIQE-UHFFFAOYSA-M
XLogP29.44
TPSA369.89 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002313.13
LogP ≤ 529.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 158722185) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is IKBATSJOIBSIQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30F2O7S.C20H32O2.C18H13S.C16H26O3.C14H26O2.C13H18O5.C12H22O2.C10H16O4.C10H14O/c1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,5-11H2,1-4H3,(H,25,26,27);12-17H,5-11H2,1-4H3;1-13H;11-12,18H,4-10H2,1-3H3;11H,6-10H2,1-5H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 2313.13 g/mol, XLogP of 29.44, 30 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158722185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).