4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole

C35H61N5O2 — CID 159400654

About 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole

4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole (PubChem CID 159400654) has the molecular formula C35H61N5O2 and a molecular weight of 583.91 g/mol. Its IUPAC name is 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole.

Molecular Properties

• Compound Name: 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole
• PubChem CID: 159400654
• Molecular Formula: C35H61N5O2
• Molecular Weight: 583.91 g/mol
• Exact Mass: 583.48
• IUPAC Name: 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole
• SMILES: CC(C)(C)C1=CCOCC1.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1
• InChI: InChI=1S/C9H16N2.C9H15NO.C9H16O.C8H14N2/c1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-9-10(4)6-7/h6H,1-5H3;1-5H3;4H,5-7H2,1-3H3;5-6H,1-4H3
• InChIKey: LNHJZMARVFEUMZ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 70.90 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.91
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?

The IUPAC name of 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole (CID 159400654) is 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole.

What is the SMILES notation for 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?

The canonical SMILES for 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole is CC(C)(C)C1=CCOCC1.Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.

What is the InChIKey of 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?

The InChIKey is LNHJZMARVFEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C9H15NO.C9H16O.C8H14N2/c1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-9-10(4)6-7/h6H,1-5H3;1-5H3;4H,5-7H2,1-3H3;5-6H,1-4H3.

What are the key properties of 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?

4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole has a molecular weight of 583.91 g/mol, XLogP of 8.71, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-3,6-dihydro-2H-pyran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole is sourced from PubChem (CID 159400654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).