Question 1

What is the IUPAC name of 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane?

Accepted Answer

The IUPAC name of 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane (CID 159219107) is 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane.

Question 2

What is the SMILES notation for 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane?

Accepted Answer

The canonical SMILES for 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane is C.C=CC(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)Br.CC(C)(C)C#Cc1ccccc1.CC(C)(C)C#N.CC(C)(C)C(C)(C)C.CC(C)(C)C(C)(C)CCO.CC(C)(C)C(F)(F)F.CC(C)(C)C1(C)OCCO1.CC(C)(C)Cl.CC(C)(C)F.CC(C)(C)N1CCOCC1.CC(C)(C)OC(F)(F)F.CC(C)(C)S(C)(=O)=O.CC(C)(C)[N+](=O)[O-].CC(C)(C)c1ccccc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1.CC(C)C.CC(C)C(C)(C)C.CC(C)OC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C(C)(C)C.CCC(C)(C)C(C)(C)C.CCCC(C)(C)C.CCOC(C)(C)C.COC(C)(C)C.Cc1nc(C)c(C(C)(C)C)o1.Cc1ncc(C(C)(C)C)o1.

Question 3

What is the InChIKey of 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane?

Accepted Answer

The InChIKey is KRLLOKBPBMCDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C10H14.C9H15NO.C9H20O.2C9H20.C8H17NO.C8H13NO.C8H16O2.C8H12O.C8H12S.C8H18.C7H12N2.3C7H11NO.C7H16O.2C7H16.C6H14O.C6H12O.C6H14.C6H12.C5H9F3O.C5H9F3.C5H9N.C5H12O2S.C5H12O.C4H9Br.C4H9Cl.C4H9F.C4H9NO2.C4H10.CH4/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-10(2,3)9-7-5-4-6-8-9;1-6-8(9(3,4)5)11-7(2)10-6;1-8(2,3)9(4,5)6-7-10;2*1-7-9(5,6)8(2,3)4;1-8(2,3)9-4-6-10-7-5-9;1-6-9-5-7(10-6)8(2,3)4;1-7(2,3)8(4)9-5-6-10-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)8(4,5)6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2)8-7(3,4)5;1-6(2)7(3,4)5;1-5-6-7(2,3)4;1-5-7-6(2,3)4;1-5(7)6(2,3)4;2*1-5-6(2,3)4;1-4(2,3)9-5(6,7)8;1-4(2,3)5(6,7)8;1-5(2,3)4-6;1-5(2,3)8(4,6)7;1-5(2,3)6-4;3*1-4(2,3)5;1-4(2,3)5(6)7;1-4(2)3;/h4-8H,1-3H3;4-8H,1-3H3;1-5H3;10H,6-7H2,1-5H3;2*7H2,1-6H3;4-7H2,1-3H3;5H,1-4H3;5-6H2,1-4H3;2*4-6H,1-3H3;1-6H3;4-6H,1-3H3;3*4-5H,1-3H3;6H,1-5H3;6H,1-5H3;5-6H2,1-4H3;5H2,1-4H3;1-4H3;5H2,1-4H3;5H,1H2,2-4H3;1-3H3;1-3H3;1-3H3;1-4H3;1-4H3;3*1-3H3;1-3H3;4H,1-3H3;1H4.

Question 4

What are the key properties of 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane?

Accepted Answer

2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane has a molecular weight of 3899.50 g/mol, XLogP of 73.37, 7 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane is sourced from PubChem (CID 159219107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane
PubChem CID	159219107
Molecular Formula	C225H437BrClF7N10O19S2
Molecular Weight	3899.50 g/mol
Exact Mass	3895.17
IUPAC Name	2-bromo-2-methylpropane;tert-butylbenzene;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butylfuran;2-tert-butyl-2-methyl-1,3-dioxolane;5-tert-butyl-2-methyl-1,3-oxazole;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;3-tert-butylthiophene;2-chloro-2-methylpropane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpentane;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methane;2-methoxy-2-methylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-nitropropane;2-methylpropane;2-methyl-2-propan-2-yloxypropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;bis(2,2,3,3-tetramethylpentane);3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane;2,2,3-trimethylbutane
SMILES	C.C=CC(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)Br.CC(C)(C)C#Cc1ccccc1.CC(C)(C)C#N.CC(C)(C)C(C)(C)C.CC(C)(C)C(C)(C)CCO.CC(C)(C)C(F)(F)F.CC(C)(C)C1(C)OCCO1.CC(C)(C)Cl.CC(C)(C)F.CC(C)(C)N1CCOCC1.CC(C)(C)OC(F)(F)F.CC(C)(C)S(C)(=O)=O.CC(C)(C)[N+](=O)[O-].CC(C)(C)c1ccccc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1.CC(C)C.CC(C)C(C)(C)C.CC(C)OC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C(C)(C)C.CCC(C)(C)C(C)(C)C.CCCC(C)(C)C.CCOC(C)(C)C.COC(C)(C)C.Cc1nc(C)c(C(C)(C)C)o1.Cc1ncc(C(C)(C)C)o1
InChI	InChI=1S/C12H14.C10H14.C9H15NO.C9H20O.2C9H20.C8H17NO.C8H13NO.C8H16O2.C8H12O.C8H12S.C8H18.C7H12N2.3C7H11NO.C7H16O.2C7H16.C6H14O.C6H12O.C6H14.C6H12.C5H9F3O.C5H9F3.C5H9N.C5H12O2S.C5H12O.C4H9Br.C4H9Cl.C4H9F.C4H9NO2.C4H10.CH4/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-10(2,3)9-7-5-4-6-8-9;1-6-8(9(3,4)5)11-7(2)10-6;1-8(2,3)9(4,5)6-7-10;21-7-9(5,6)8(2,3)4;1-8(2,3)9-4-6-10-7-5-9;1-6-9-5-7(10-6)8(2,3)4;1-7(2,3)8(4)9-5-6-10-8;21-8(2,3)7-4-5-9-6-7;1-7(2,3)8(4,5)6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2)8-7(3,4)5;1-6(2)7(3,4)5;1-5-6-7(2,3)4;1-5-7-6(2,3)4;1-5(7)6(2,3)4;21-5-6(2,3)4;1-4(2,3)9-5(6,7)8;1-4(2,3)5(6,7)8;1-5(2,3)4-6;1-5(2,3)8(4,6)7;1-5(2,3)6-4;31-4(2,3)5;1-4(2,3)5(6)7;1-4(2)3;/h4-8H,1-3H3;4-8H,1-3H3;1-5H3;10H,6-7H2,1-5H3;27H2,1-6H3;4-7H2,1-3H3;5H,1-4H3;5-6H2,1-4H3;24-6H,1-3H3;1-6H3;4-6H,1-3H3;34-5H,1-3H3;6H,1-5H3;6H,1-5H3;5-6H2,1-4H3;5H2,1-4H3;1-4H3;5H2,1-4H3;5H,1H2,2-4H3;1-3H3;1-3H3;1-3H3;1-4H3;1-4H3;31-3H3;1-3H3;4H,1-3H3;1H4
InChIKey	KRLLOKBPBMCDMK-UHFFFAOYSA-N
XLogP	73.37
TPSA	367.33 Å²
H-Bond Donors	1
H-Bond Acceptors	29
Rotatable Bonds	7
Heavy Atoms	265
Complexity	—

Rule	Value
MW ≤ 500	3899.50
LogP ≤ 5	73.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Molecular Properties

Lipinski Rule of Five

Related Compounds

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