Question 1

What is the IUPAC name of tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?

Accepted Answer

The IUPAC name of tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane (CID 158000184) is tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane.

Question 2

What is the SMILES notation for tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?

Accepted Answer

The canonical SMILES for tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane is C=CC(C)(C)C.CC(=O)C(C)(C)C.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(C)(C)CO.CC(C)(C)C(F)(F)F.CC(C)(C)C1(C)OCCO1.CC(C)(C)F.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCOCC1.CC(C)(C)OC(=O)n1cccc1C(C)(C)C.CC(C)(C)OC(F)(F)F.CC(C)(C)S(C)(=O)=O.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1F.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1csnn1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1.CC(C)C.CCC(C)(C)C(C)(C)C.CCOC(C)(C)C.COC(=O)CCC(C)(C)C.Cc1nc(C)c(C(C)(C)C)o1.Cc1ncc(C(C)(C)C)o1.

Question 3

What is the InChIKey of tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?

Accepted Answer

The InChIKey is FDQGLNLDYNUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.C12H14.C10H14.C9H12FN.C9H15NO.C9H20O.C9H20.C8H12N2.C8H18N2.C8H17NO.C8H13NO.C8H13N.2C8H16O2.C8H12O.C8H18O.C8H12S.C8H18.C7H12N2.3C7H11NO.C6H10N2S.C6H14O.C6H12O.C6H12.C5H9F3O.C5H9F3.C5H9N.C5H12O2S.C4H9F.C4H10/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;1-12(2,3)10-9-11-7-5-4-6-8-11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-6-8(9(3,4)5)11-7(2)10-6;1-8(2,3)9(4,5)6-7-10;1-7-9(5,6)8(2,3)4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-4-6-10-7-5-9;1-6-9-5-7(10-6)8(2,3)4;1-8(2,3)7-5-4-6-9-7;1-7(2,3)8(4)9-5-6-10-8;1-8(2,3)6-5-7(9)10-4;1-8(2,3)7-4-5-9-6-7;1-7(2,3)8(4,5)6-9;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(2,3)5-4-9-8-7-5;1-5-7-6(2,3)4;1-5(7)6(2,3)4;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;1-4(2,3)5;1-4(2)3/h7-9H,1-6H3;4-8H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-5H3;10H,6-7H2,1-5H3;7H2,1-6H3;4-6H,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;5H,1-4H3;4-6,9H,1-3H3;2*5-6H2,1-4H3;4-6H,1-3H3;9H,6H2,1-5H3;4-6H,1-3H3;1-6H3;4-6H,1-3H3;3*4-5H,1-3H3;4H,1-3H3;5H2,1-4H3;1-4H3;5H,1H2,2-4H3;1-3H3;1-3H3;1-3H3;1-4H3;1-3H3;4H,1-3H3.

Question 4

What are the key properties of tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?

Accepted Answer

tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane has a molecular weight of 4126.38 g/mol, XLogP of 69.13, 7 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane is sourced from PubChem (CID 158000184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane
PubChem CID	158000184
Molecular Formula	C239H432F8N18O20S3
Molecular Weight	4126.38 g/mol
Exact Mass	4123.24
IUPAC Name	tert-butylbenzene;tert-butyl 2-tert-butylpyrrole-1-carboxylate;5-tert-butyl-2,4-dimethyl-1,3-oxazole;3-tert-butyl-2-fluoropyridine;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-butylpiperazine;1-tert-butylpyrazole;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;4-tert-butylthiadiazole;3-tert-butylthiophene;3,3-dimethylbutan-2-one;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-ynylbenzene;2,2-dimethylpropanenitrile;2-ethoxy-2-methylpropane;2-fluoro-2-methylpropane;methyl 4,4-dimethylpentanoate;2-methyl-2-methylsulfonylpropane;2-methylpropane;2-methyl-2-(trifluoromethoxy)propane;2,2,3,3-tetramethylbutane;2,2,3,3-tetramethylbutan-1-ol;2,2,3,3-tetramethylpentane;3,3,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane
SMILES	C=CC(C)(C)C.CC(=O)C(C)(C)C.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(C)(C)CO.CC(C)(C)C(F)(F)F.CC(C)(C)C1(C)OCCO1.CC(C)(C)F.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCOCC1.CC(C)(C)OC(=O)n1cccc1C(C)(C)C.CC(C)(C)OC(F)(F)F.CC(C)(C)S(C)(=O)=O.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1F.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1csnn1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1.CC(C)C.CCC(C)(C)C(C)(C)C.CCOC(C)(C)C.COC(=O)CCC(C)(C)C.Cc1nc(C)c(C(C)(C)C)o1.Cc1ncc(C(C)(C)C)o1
InChI	InChI=1S/C13H21NO2.C12H14.C10H14.C9H12FN.C9H15NO.C9H20O.C9H20.C8H12N2.C8H18N2.C8H17NO.C8H13NO.C8H13N.2C8H16O2.C8H12O.C8H18O.C8H12S.C8H18.C7H12N2.3C7H11NO.C6H10N2S.C6H14O.C6H12O.C6H12.C5H9F3O.C5H9F3.C5H9N.C5H12O2S.C4H9F.C4H10/c1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;1-12(2,3)10-9-11-7-5-4-6-8-11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-6-8(9(3,4)5)11-7(2)10-6;1-8(2,3)9(4,5)6-7-10;1-7-9(5,6)8(2,3)4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-4-6-10-7-5-9;1-6-9-5-7(10-6)8(2,3)4;1-8(2,3)7-5-4-6-9-7;1-7(2,3)8(4)9-5-6-10-8;1-8(2,3)6-5-7(9)10-4;1-8(2,3)7-4-5-9-6-7;1-7(2,3)8(4,5)6-9;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(2,3)5-4-9-8-7-5;1-5-7-6(2,3)4;1-5(7)6(2,3)4;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;1-4(2,3)5;1-4(2)3/h7-9H,1-6H3;4-8H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-5H3;10H,6-7H2,1-5H3;7H2,1-6H3;4-6H,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;5H,1-4H3;4-6,9H,1-3H3;25-6H2,1-4H3;4-6H,1-3H3;9H,6H2,1-5H3;4-6H,1-3H3;1-6H3;4-6H,1-3H3;34-5H,1-3H3;4H,1-3H3;5H2,1-4H3;1-4H3;5H,1H2,2-4H3;1-3H3;1-3H3;1-3H3;1-4H3;1-3H3;4H,1-3H3
InChIKey	FDQGLNLDYNUZAT-UHFFFAOYSA-N
XLogP	69.13
TPSA	479.00 Å²
H-Bond Donors	4
H-Bond Acceptors	39
Rotatable Bonds	7
Heavy Atoms	288
Complexity	—

Rule	Value
MW ≤ 500	4126.38
LogP ≤ 5	69.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions