2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

C118H166F7O20S3- — CID 159727335

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC(CC)(CC)C1CCCCC1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.C19H34O4.C19H32O2.C17H16F4O4S.C13H24O2.C10H17F3O5S.2C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-18(4,5)17(21)22-14-16(20)23-19(7-2,8-3)15-12-10-9-11-13-15;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;15H,6-14H2,1-5H3;13-15H,6-12H2,1-5H3;4-7,9H,3,8H2,1-2H3,(H,22,23,24);5-10H2,1-4H3;7H,4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3/q+1;;;;;;;/p-2
InChIKeyNAULRQKGZJXUQH-UHFFFAOYSA-L
MW2133.79 g/mol
LogP30.45
Rot. Bonds36

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 159727335) has the molecular formula C118H166F7O20S3- and a molecular weight of 2133.79 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID159727335
Molecular FormulaC118H166F7O20S3-
Molecular Weight2133.79 g/mol
Exact Mass2132.10
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC(CC)(CC)C1CCCCC1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.C19H34O4.C19H32O2.C17H16F4O4S.C13H24O2.C10H17F3O5S.2C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-18(4,5)17(21)22-14-16(20)23-19(7-2,8-3)15-12-10-9-11-13-15;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;15H,6-14H2,1-5H3;13-15H,6-12H2,1-5H3;4-7,9H,3,8H2,1-2H3,(H,22,23,24);5-10H2,1-4H3;7H,4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3/q+1;;;;;;;/p-2
InChIKeyNAULRQKGZJXUQH-UHFFFAOYSA-L
XLogP30.45
TPSA315.82 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002133.79
LogP ≤ 530.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
5-(4-Methoxy-3-(2-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-2-oxoethyl)phenyl)-dibenzothiophenium 1,1,2,2-tetrafluoro-4-((3-hydroxyadamantane-1-carbonyl)oxy)butane-1-sulfonate
CID 131748187
[3,3,4,4-Tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
CID 140723041
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
Butan-2-ylbenzene;bis(4-butan-2-ylphenol);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
CID 157068801
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
Bis(2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid;hydrobromide
CID 157080047
Butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 157120521
tetrakis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate);1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;tris((4-methylphenyl)-diphenylsulfanium);(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157120580
1-Butan-2-yl-4-cyclohexyloxybenzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(3-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157139437
[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
2-(4-Butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium
CID 157257924

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (CID 159727335) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC(CC)(CC)C1CCCCC1.CCC(C)(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is NAULRQKGZJXUQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17OS.C19H34O4.C19H32O2.C17H16F4O4S.C13H24O2.C10H17F3O5S.2C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-18(4,5)17(21)22-14-16(20)23-19(7-2,8-3)15-12-10-9-11-13-15;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;15H,6-14H2,1-5H3;13-15H,6-12H2,1-5H3;4-7,9H,3,8H2,1-2H3,(H,22,23,24);5-10H2,1-4H3;7H,4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3/q+1;;;;;;;/p-2.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 2133.79 g/mol, XLogP of 30.45, 36 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159727335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).