1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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

C62H110N4O5 — CID 159329412

About 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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-4-methoxy-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 159329412) has the molecular formula C62H110N4O5 and a molecular weight of 991.58 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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-4-methoxy-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: 159329412
• Molecular Formula: C62H110N4O5
• Molecular Weight: 991.58 g/mol
• Exact Mass: 990.85
• IUPAC Name: 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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)CC=C1.CC(C)(C)c1ncoc1C(C)(C)C.COC1(O)CCOC(C(C)(C)C)=C1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
• InChI: InChI=1S/C14H26O3.C13H22.C12H22N2.C12H21NO.C11H19NO/c1-12(2,3)10-11(13(4,5)6)17-9-8-14(10,15)16-7;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;7-8H,9H2,1-6H3;8H,1-7H3;1-7H3;7H,1-6H3
• InChIKey: LEUAAXWFSSFZTD-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.58
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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-4-methoxy-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 159329412) is 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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-4-methoxy-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-4-methoxy-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)CC=C1.CC(C)(C)c1ncoc1C(C)(C)C.COC1(O)CCOC(C(C)(C)C)=C1C(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-4-methoxy-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 LEUAAXWFSSFZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C13H22.C12H22N2.C12H21NO.C11H19NO/c1-12(2,3)10-11(13(4,5)6)17-9-8-14(10,15)16-7;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;7-8H,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-4-methoxy-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-4-methoxy-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 991.58 g/mol, XLogP of 17.29, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-4-methoxy-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 159329412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).