1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate

C98H169F2NO21S2 — CID 159019204

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate (PubChem CID 159019204) has the molecular formula C98H169F2NO21S2 and a molecular weight of 1799.55 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate
• PubChem CID: 159019204
• Molecular Formula: C98H169F2NO21S2
• Molecular Weight: 1799.55 g/mol
• Exact Mass: 1798.16
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C18H23OS.C17H21NO6.C16H26O3.C14H20O2.C13H24O2.C10H16F2O7S.10CH4/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;;;;;;;;;;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;6-11H,5H2,1-4H3;5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);10*1H4/q+1;;;;;;;;;;;;;;;/p-1
• InChIKey: JTMAIXNMFFNFHJ-UHFFFAOYSA-M
• XLogP: 23.62
• TPSA: 320.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.55
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate (CID 159019204) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate?

The InChIKey is JTMAIXNMFFNFHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C17H21NO6.C16H26O3.C14H20O2.C13H24O2.C10H16F2O7S.10CH4/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;;;;;;;;;;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;6-11H,5H2,1-4H3;5-10H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);10*1H4/q+1;;;;;;;;;;;;;;;/p-1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate has a molecular weight of 1799.55 g/mol, XLogP of 23.62, 28 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1-phenylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159019204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).