5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one

C72H96N8O5S2 — CID 158379022

About 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one

5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one (PubChem CID 158379022) has the molecular formula C72H96N8O5S2 and a molecular weight of 1217.74 g/mol. Its IUPAC name is 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one
• PubChem CID: 158379022
• Molecular Formula: C72H96N8O5S2
• Molecular Weight: 1217.74 g/mol
• Exact Mass: 1216.69
• IUPAC Name: 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one
• SMILES: C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)N1CC=CC1=O
• InChI: InChI=1S/C10H16O.C9H12N2.3C9H11NO.2C9H11NS.C8H13NO/c1-10(2,3)8-5-4-6-9(11)7-8;1-5-8-6-7-11(10-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(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;1-8(2,3)9-6-4-5-7(9)10/h4,6,8H,5,7H2,1-3H3;1,6-7H,2-4H3;5*1,6H,2-4H3;4-5H,6H2,1-3H3
• InChIKey: GVODGRYXNURCNS-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 159.07 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.74
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The IUPAC name of 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one (CID 158379022) is 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one.

What is the SMILES notation for 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The canonical SMILES for 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one is C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)N1CC=CC1=O.

What is the InChIKey of 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The InChIKey is GVODGRYXNURCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C9H12N2.3C9H11NO.2C9H11NS.C8H13NO/c1-10(2,3)8-5-4-6-9(11)7-8;1-5-8-6-7-11(10-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(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;1-8(2,3)9-6-4-5-7(9)10/h4,6,8H,5,7H2,1-3H3;1,6-7H,2-4H3;5*1,6H,2-4H3;4-5H,6H2,1-3H3.

What are the key properties of 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one has a molecular weight of 1217.74 g/mol, XLogP of 16.07, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butylcyclohex-2-en-1-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;1-tert-butyl-3-ethynylpyrazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one is sourced from PubChem (CID 158379022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).