5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane

C82H114N12OS4 — CID 158990971

About 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane

5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane (PubChem CID 158990971) has the molecular formula C82H114N12OS4 and a molecular weight of 1412.16 g/mol. Its IUPAC name is 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane.

Molecular Properties

• Compound Name: 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane
• PubChem CID: 158990971
• Molecular Formula: C82H114N12OS4
• Molecular Weight: 1412.16 g/mol
• Exact Mass: 1410.81
• IUPAC Name: 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane
• SMILES: C#Cc1cc(C(C)(C)C)sn1.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#Cc1nscc1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.C=Cc1ncc[nH]1.CC(C)(C)C1CC=CC(=O)C1.CC(C)C
• InChI: InChI=1S/C10H16O.C9H12N2.C9H14N2.C9H12N2.4C9H11NS.C5H6N2.C4H10/c1-10(2,3)8-5-4-6-9(11)7-8;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;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-2-5-6-3-4-7-5;1-4(2)3/h4,6,8H,5,7H2,1-3H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4*1,6H,2-4H3;2-4H,1H2,(H,6,7);4H,1-3H3
• InChIKey: JQDSHSWWXWMNDE-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 150.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.16
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane?

The IUPAC name of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane (CID 158990971) is 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane.

What is the SMILES notation for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane?

The canonical SMILES for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane is C#Cc1cc(C(C)(C)C)sn1.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#Cc1nscc1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.C=Cc1ncc[nH]1.CC(C)(C)C1CC=CC(=O)C1.CC(C)C.

What is the InChIKey of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane?

The InChIKey is JQDSHSWWXWMNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C9H12N2.C9H14N2.C9H12N2.4C9H11NS.C5H6N2.C4H10/c1-10(2,3)8-5-4-6-9(11)7-8;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;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-2-5-6-3-4-7-5;1-4(2)3/h4,6,8H,5,7H2,1-3H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4*1,6H,2-4H3;2-4H,1H2,(H,6,7);4H,1-3H3.

What are the key properties of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane?

5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane has a molecular weight of 1412.16 g/mol, XLogP of 20.49, 2 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;2-ethenyl-1H-imidazole;2-methylpropane is sourced from PubChem (CID 158990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).