5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane

C94H141FN12O5S3 — CID 158768992

About 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane

5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane (PubChem CID 158768992) has the molecular formula C94H141FN12O5S3 and a molecular weight of 1634.44 g/mol. Its IUPAC name is 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane.

Molecular Properties

• Compound Name: 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
• PubChem CID: 158768992
• Molecular Formula: C94H141FN12O5S3
• Molecular Weight: 1634.44 g/mol
• Exact Mass: 1633.03
• IUPAC Name: 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane
• SMILES: C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nccn1C(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(F)n1
• InChI: InChI=1S/2C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.2C9H11NS.C7H11FN2.C7H12O.C6H12O2S/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-5-8-10-6-7-11(8)9(2,3)4;2*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;1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4,6,8H,5,7H2,1-3H3;5,7-8H,4,6H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;2*1,6H,2-4H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3
• InChIKey: IPPZSMAUAHNLOX-UHFFFAOYSA-N
• XLogP: 22.69
• TPSA: 200.23 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.44
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?

The IUPAC name of 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane (CID 158768992) is 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane.

What is the SMILES notation for 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?

The canonical SMILES for 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane is C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nccn1C(C)(C)C.C=CC(=O)C(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(F)n1.

What is the InChIKey of 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?

The InChIKey is IPPZSMAUAHNLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.2C9H11NS.C7H11FN2.C7H12O.C6H12O2S/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;2*1-5-8-10-6-7-11(8)9(2,3)4;2*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;1-7(2,3)10-5-4-6(8)9-10;1-5-6(8)7(2,3)4;1-5-9(7,8)6(2,3)4/h4,6,8H,5,7H2,1-3H3;5,7-8H,4,6H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;2*1,6H,2-4H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3.

What are the key properties of 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane?

5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane has a molecular weight of 1634.44 g/mol, XLogP of 22.69, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butylcyclohex-2-en-1-one;6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenylsulfonyl-2-methylpropane is sourced from PubChem (CID 158768992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).