1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole

C75H132N4O6 — CID 161016967

About 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole

1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole (PubChem CID 161016967) has the molecular formula C75H132N4O6 and a molecular weight of 1185.90 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole.

Molecular Properties

• Compound Name: 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole
• PubChem CID: 161016967
• Molecular Formula: C75H132N4O6
• Molecular Weight: 1185.90 g/mol
• Exact Mass: 1185.01
• IUPAC Name: 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole
• SMILES: CC(C)(C)C1=C(C(C)(C)C)C(=O)CCO1.CC(C)(C)C1=C(C(C)(C)C)C(C)(O)CCO1.CC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
• InChI: InChI=1S/C14H26O2.C13H22O2.C13H22.C12H22N2.C12H21NO.C11H19NO/c1-12(2,3)10-11(13(4,5)6)16-9-8-14(10,7)15;1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h15H,8-9H2,1-7H3;7-8H2,1-6H3;7-8H,9H2,1-6H3;8H,1-7H3;1-7H3;7H,1-6H3
• InChIKey: TXVWAMMEYQICGO-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 125.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.90
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole?

The IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole (CID 161016967) is 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole.

What is the SMILES notation for 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole?

The canonical SMILES for 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole is CC(C)(C)C1=C(C(C)(C)C)C(=O)CCO1.CC(C)(C)C1=C(C(C)(C)C)C(C)(O)CCO1.CC(C)(C)C1=C(C(C)(C)C)CC=C1.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C.

What is the InChIKey of 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole?

The InChIKey is TXVWAMMEYQICGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C13H22O2.C13H22.C12H22N2.C12H21NO.C11H19NO/c1-12(2,3)10-11(13(4,5)6)16-9-8-14(10,7)15;1-12(2,3)10-9(14)7-8-15-11(10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;1-10(2,3)8-9(11(4,5)6)13-7-12-8/h15H,8-9H2,1-7H3;7-8H2,1-6H3;7-8H,9H2,1-6H3;8H,1-7H3;1-7H3;7H,1-6H3.

What are the key properties of 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole?

1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole has a molecular weight of 1185.90 g/mol, XLogP of 21.02, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-2,3-dihydropyran-4-one;5,6-ditert-butyl-4-methyl-2,3-dihydropyran-4-ol;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole is sourced from PubChem (CID 161016967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).