tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate

C281H400Cl2F5N13O13S2 — CID 161159689

IUPACtert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate
SMILESCC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)c1ncccc1C(C)(C)C.COC(=O)c1cccc(C)c1C(C)(C)C.COOSc1ccccc1C(C)(C)C.COSc1ccccc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C)n1.Cc1cc(C(C)(C)C)cc[n+]1[O-].Cc1cc(C(C)(C)C)ccn1.Cc1cc[n+]([O-])c(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(=O)O)c1C(C)(C)C.Cc1cccc(C(C)(C)C)c1C.Cc1ccccc1C(C)(C)C.Cc1ccnc(C)c1C(C)(C)C.Cc1ncccc1C(C)(C)C
InChIInChI=1S/C13H18O2.C12H19N.C12H16O2.C12H18.C11H17NO.2C11H17N.C11H16O2S.C11H14O2.C11H16OS.C11H16.2C10H13Cl.C10H12F2.3C10H13F.C10H15NO.3C10H15N.C10H14.2C9H13NO.3C9H13N/c1-9-7-6-8-10(12(14)15-5)11(9)13(2,3)4;1-9(2)11-10(12(3,4)5)7-6-8-13-11;1-8-6-5-7-9(11(13)14)10(8)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-6-7-12(13)9(2)10(8)11(3,4)5;1-8-6-10(11(3,4)5)7-9(2)12-8;1-8-6-7-12-9(2)10(8)11(3,4)5;1-11(2,3)9-7-5-6-8-10(9)14-13-12-4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)13-12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-8-7-9(10(2,3)4)5-6-11(8)12;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-9(10(2,3)4)6-5-7-11-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10(11)7-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-8H,1-5H3;6-9H,1-5H3;5-7H,1-4H3,(H,13,14);6-8H,1-5H3;6-7H,1-5H3;2*6-7H,1-5H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;3*4-7H,1-3H3;5-7H,1-4H3;3*5-7H,1-4H3;4-8H,1-3H3;2*4-7H,1-3H3;3*4-7H,1-3H3
InChIKeyUPTLTKXKJKPYPU-UHFFFAOYSA-N
MW4398.40 g/mol
LogP77.83
Rot. Bonds9

About tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate

tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate (PubChem CID 161159689) has the molecular formula C281H400Cl2F5N13O13S2 and a molecular weight of 4398.40 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate
PubChem CID161159689
Molecular FormulaC281H400Cl2F5N13O13S2
Molecular Weight4398.40 g/mol
Exact Mass4393.98
IUPAC Nametert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate
SMILESCC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)c1ncccc1C(C)(C)C.COC(=O)c1cccc(C)c1C(C)(C)C.COOSc1ccccc1C(C)(C)C.COSc1ccccc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C)n1.Cc1cc(C(C)(C)C)cc[n+]1[O-].Cc1cc(C(C)(C)C)ccn1.Cc1cc[n+]([O-])c(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(=O)O)c1C(C)(C)C.Cc1cccc(C(C)(C)C)c1C.Cc1ccccc1C(C)(C)C.Cc1ccnc(C)c1C(C)(C)C.Cc1ncccc1C(C)(C)C
InChIInChI=1S/C13H18O2.C12H19N.C12H16O2.C12H18.C11H17NO.2C11H17N.C11H16O2S.C11H14O2.C11H16OS.C11H16.2C10H13Cl.C10H12F2.3C10H13F.C10H15NO.3C10H15N.C10H14.2C9H13NO.3C9H13N/c1-9-7-6-8-10(12(14)15-5)11(9)13(2,3)4;1-9(2)11-10(12(3,4)5)7-6-8-13-11;1-8-6-5-7-9(11(13)14)10(8)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-6-7-12(13)9(2)10(8)11(3,4)5;1-8-6-10(11(3,4)5)7-9(2)12-8;1-8-6-7-12-9(2)10(8)11(3,4)5;1-11(2,3)9-7-5-6-8-10(9)14-13-12-4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)13-12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-8-7-9(10(2,3)4)5-6-11(8)12;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-9(10(2,3)4)6-5-7-11-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10(11)7-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-8H,1-5H3;6-9H,1-5H3;5-7H,1-4H3,(H,13,14);6-8H,1-5H3;6-7H,1-5H3;2*6-7H,1-5H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;3*4-7H,1-3H3;5-7H,1-4H3;3*5-7H,1-4H3;4-8H,1-3H3;2*4-7H,1-3H3;3*4-7H,1-3H3
InChIKeyUPTLTKXKJKPYPU-UHFFFAOYSA-N
XLogP77.83
TPSA352.36 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004398.40
LogP ≤ 577.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate?
The IUPAC name of tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate (CID 161159689) is tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate.
What is the SMILES notation for tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate?
The canonical SMILES for tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate is CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)c1ncccc1C(C)(C)C.COC(=O)c1cccc(C)c1C(C)(C)C.COOSc1ccccc1C(C)(C)C.COSc1ccccc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C)n1.Cc1cc(C(C)(C)C)cc[n+]1[O-].Cc1cc(C(C)(C)C)ccn1.Cc1cc[n+]([O-])c(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(=O)O)c1C(C)(C)C.Cc1cccc(C(C)(C)C)c1C.Cc1ccccc1C(C)(C)C.Cc1ccnc(C)c1C(C)(C)C.Cc1ncccc1C(C)(C)C.
What is the InChIKey of tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate?
The InChIKey is UPTLTKXKJKPYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C12H19N.C12H16O2.C12H18.C11H17NO.2C11H17N.C11H16O2S.C11H14O2.C11H16OS.C11H16.2C10H13Cl.C10H12F2.3C10H13F.C10H15NO.3C10H15N.C10H14.2C9H13NO.3C9H13N/c1-9-7-6-8-10(12(14)15-5)11(9)13(2,3)4;1-9(2)11-10(12(3,4)5)7-6-8-13-11;1-8-6-5-7-9(11(13)14)10(8)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-6-7-12(13)9(2)10(8)11(3,4)5;1-8-6-10(11(3,4)5)7-9(2)12-8;1-8-6-7-12-9(2)10(8)11(3,4)5;1-11(2,3)9-7-5-6-8-10(9)14-13-12-4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)13-12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-8-7-9(10(2,3)4)5-6-11(8)12;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-9(10(2,3)4)6-5-7-11-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10(11)7-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-8H,1-5H3;6-9H,1-5H3;5-7H,1-4H3,(H,13,14);6-8H,1-5H3;6-7H,1-5H3;2*6-7H,1-5H3;5-8H,1-4H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;3*4-7H,1-3H3;5-7H,1-4H3;3*5-7H,1-4H3;4-8H,1-3H3;2*4-7H,1-3H3;3*4-7H,1-3H3.
What are the key properties of tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate?
tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate has a molecular weight of 4398.40 g/mol, XLogP of 77.83, 9 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylbenzoic acid;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,3-dimethylbenzene;3-tert-butyl-2,4-dimethyl-1-oxidopyridin-1-ium;3-tert-butyl-2,4-dimethylpyridine;4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methoxysulfanylbenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylbenzoic acid;4-tert-butyl-2-methyl-1-oxidopyridin-1-ium;1-tert-butyl-2-methylperoxysulfanylbenzene;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-2-propan-2-ylpyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;methyl 2-tert-butyl-3-methylbenzoate is sourced from PubChem (CID 161159689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).