2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine
C92H168N6O4S — CID 159563882
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine
SMILESCC1C(C)N(C(C)(C)C)C(C)C1C(C)(C)C.CC1OC(C(C)(C)C)=NC1C(C)(C)C.Cc1c(C(C)(C)C)c(C)n(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)oc1C(C)(C)C.Cc1oc(C(C)(C)C)c(C)c1C(C)(C)C.Cc1oc(C(C)(C)C)nc1C(C)(C)C.Cc1sc(C(C)(C)C)nc1C(C)(C)C
InChIInChI=1S/C15H31N.C15H27N.C14H24O.C12H23NO.2C12H21NO.C12H21NS/c2*1-10-11(2)16(15(7,8)9)12(3)13(10)14(4,5)6;1-9-11(13(3,4)5)10(2)15-12(9)14(6,7)8;2*1-8-9(11(2,3)4)13-10(14-8)12(5,6)7;1-8-9(11(2,3)4)14-10(13-8)12(5,6)7;1-8-9(11(2,3)4)13-10(14-8)12(5,6)7/h10-13H,1-9H3;1-9H3;1-8H3;8-9H,1-7H3;3*1-7H3
InChIKeyMGYQJOAIEOJMMX-UHFFFAOYSA-N
MW1454.46 g/mol
LogP27.60
Rot. Bonds
About 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine
2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine (PubChem CID 159563882) has the molecular formula C92H168N6O4S and a molecular weight of 1454.46 g/mol. Its IUPAC name is 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine.
Molecular Properties
| Compound Name | 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine |
|---|---|
| PubChem CID | 159563882 |
| Molecular Formula | C92H168N6O4S |
| Molecular Weight | 1454.46 g/mol |
| Exact Mass | 1453.28 |
| IUPAC Name | 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine |
| SMILES | CC1C(C)N(C(C)(C)C)C(C)C1C(C)(C)C.CC1OC(C(C)(C)C)=NC1C(C)(C)C.Cc1c(C(C)(C)C)c(C)n(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)oc1C(C)(C)C.Cc1oc(C(C)(C)C)c(C)c1C(C)(C)C.Cc1oc(C(C)(C)C)nc1C(C)(C)C.Cc1sc(C(C)(C)C)nc1C(C)(C)C |
| InChI | InChI=1S/C15H31N.C15H27N.C14H24O.C12H23NO.2C12H21NO.C12H21NS/c2*1-10-11(2)16(15(7,8)9)12(3)13(10)14(4,5)6;1-9-11(13(3,4)5)10(2)15-12(9)14(6,7)8;2*1-8-9(11(2,3)4)13-10(14-8)12(5,6)7;1-8-9(11(2,3)4)14-10(13-8)12(5,6)7;1-8-9(11(2,3)4)13-10(14-8)12(5,6)7/h10-13H,1-9H3;1-9H3;1-8H3;8-9H,1-7H3;3*1-7H3 |
| InChIKey | MGYQJOAIEOJMMX-UHFFFAOYSA-N |
| XLogP | 27.60 |
| TPSA | 107.85 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1454.46 |
| LogP ≤ 5 | 27.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine?
The IUPAC name of 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine (CID 159563882) is 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine.
What is the SMILES notation for 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine?
The canonical SMILES for 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine is CC1C(C)N(C(C)(C)C)C(C)C1C(C)(C)C.CC1OC(C(C)(C)C)=NC1C(C)(C)C.Cc1c(C(C)(C)C)c(C)n(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)oc1C(C)(C)C.Cc1oc(C(C)(C)C)c(C)c1C(C)(C)C.Cc1oc(C(C)(C)C)nc1C(C)(C)C.Cc1sc(C(C)(C)C)nc1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine?
The InChIKey is MGYQJOAIEOJMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.C15H27N.C14H24O.C12H23NO.2C12H21NO.C12H21NS/c2*1-10-11(2)16(15(7,8)9)12(3)13(10)14(4,5)6;1-9-11(13(3,4)5)10(2)15-12(9)14(6,7)8;2*1-8-9(11(2,3)4)13-10(14-8)12(5,6)7;1-8-9(11(2,3)4)14-10(13-8)12(5,6)7;1-8-9(11(2,3)4)13-10(14-8)12(5,6)7/h10-13H,1-9H3;1-9H3;1-8H3;8-9H,1-7H3;3*1-7H3.
What are the key properties of 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine?
2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine has a molecular weight of 1454.46 g/mol, XLogP of 27.60, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3,5-dimethylfuran;2,4-ditert-butyl-5-methyl-4,5-dihydro-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;2,4-ditert-butyl-5-methyl-1,3-thiazole;1,3-ditert-butyl-2,4,5-trimethylpyrrole;1,3-ditert-butyl-2,4,5-trimethylpyrrolidine is sourced from PubChem (CID 159563882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159563882 — identifiers, structure, computed properties (public domain)
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