2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole

C94H129N11O5 — CID 157439679

About 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole

2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole (PubChem CID 157439679) has the molecular formula C94H129N11O5 and a molecular weight of 1493.14 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole.

Molecular Properties

• Compound Name: 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole
• PubChem CID: 157439679
• Molecular Formula: C94H129N11O5
• Molecular Weight: 1493.14 g/mol
• Exact Mass: 1492.02
• IUPAC Name: 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole
• SMILES: C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1cc(C(C)(C)C)on1.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)on1.CC(C)(C)C1CC=CC(=O)O1.CC(C)(C)N1CCC=CC1=O
• InChI: InChI=1S/4C10H13N.2C9H12N2.C9H15NO.C9H13NO.C9H11NO.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;2*1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;2*1,6H,2-4H3,(H,10,11);4,6H,5,7H2,1-3H3;5-6H,1H2,2-4H3;1,6H,2-4H3;4,6-7H,5H2,1-3H3
• InChIKey: BRNBUMMVGJTCNK-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 205.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.14
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole (CID 157439679) is 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole.

What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole is C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1cc(C(C)(C)C)on1.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)on1.CC(C)(C)C1CC=CC(=O)O1.CC(C)(C)N1CCC=CC1=O.

What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole?

The InChIKey is BRNBUMMVGJTCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H13N.2C9H12N2.C9H15NO.C9H13NO.C9H11NO.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;2*1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;2*1,6H,2-4H3,(H,10,11);4,6H,5,7H2,1-3H3;5-6H,1H2,2-4H3;1,6H,2-4H3;4,6-7H,5H2,1-3H3.

What are the key properties of 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole?

2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole has a molecular weight of 1493.14 g/mol, XLogP of 19.96, 1 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);5-tert-butyl-2-ethynyl-3H-pyrrole is sourced from PubChem (CID 157439679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).