2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole

C34H55N3O3 — CID 158103261

IUPAC2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole
SMILESCC1=NC(C(C)(C)C)=CC1.Cc1ccc(C(C)(C)C)o1.Cc1cnc(C(C)(C)C)o1.Cc1coc(C(C)(C)C)n1
InChIInChI=1S/C9H15N.C9H14O.2C8H13NO/c2*1-7-5-6-8(10-7)9(2,3)4;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3;5-6H,1-4H3;2*5H,1-4H3
InChIKeyFPNIJPJEDBNZLD-UHFFFAOYSA-N
MW553.83 g/mol
LogP10.23
Rot. Bonds

About 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole

2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole (PubChem CID 158103261) has the molecular formula C34H55N3O3 and a molecular weight of 553.83 g/mol. Its IUPAC name is 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole
PubChem CID158103261
Molecular FormulaC34H55N3O3
Molecular Weight553.83 g/mol
Exact Mass553.42
IUPAC Name2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole
SMILESCC1=NC(C(C)(C)C)=CC1.Cc1ccc(C(C)(C)C)o1.Cc1cnc(C(C)(C)C)o1.Cc1coc(C(C)(C)C)n1
InChIInChI=1S/C9H15N.C9H14O.2C8H13NO/c2*1-7-5-6-8(10-7)9(2,3)4;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3;5-6H,1-4H3;2*5H,1-4H3
InChIKeyFPNIJPJEDBNZLD-UHFFFAOYSA-N
XLogP10.23
TPSA77.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole (CID 158103261) is 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole is CC1=NC(C(C)(C)C)=CC1.Cc1ccc(C(C)(C)C)o1.Cc1cnc(C(C)(C)C)o1.Cc1coc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole?
The InChIKey is FPNIJPJEDBNZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C9H14O.2C8H13NO/c2*1-7-5-6-8(10-7)9(2,3)4;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3;5-6H,1-4H3;2*5H,1-4H3.
What are the key properties of 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole?
2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole has a molecular weight of 553.83 g/mol, XLogP of 10.23, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylfuran;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-5-methyl-1,3-oxazole;5-tert-butyl-2-methyl-3H-pyrrole is sourced from PubChem (CID 158103261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).