6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane

C66H105FN10O4S — CID 157421163

About 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane

6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane (PubChem CID 157421163) has the molecular formula C66H105FN10O4S and a molecular weight of 1153.70 g/mol. Its IUPAC name is 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane.

Molecular Properties

• Compound Name: 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane
• PubChem CID: 157421163
• Molecular Formula: C66H105FN10O4S
• Molecular Weight: 1153.70 g/mol
• Exact Mass: 1152.80
• IUPAC Name: 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane
• SMILES: C#Cc1ccn(C(C)(C)C)n1.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=Cc1ncc[nH]1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(F)n1.CC(C)C
• InChI: InChI=1S/C10H16O.C9H12N2.C9H14N2.C9H12N2.C7H11FN2.C7H12O.C6H12O2S.C5H6N2.C4H10/c1-10(2,3)8-6-4-5-7-9(8)11;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;1-7(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;1-2-5-6-3-4-7-5;1-4(2)3/h5,7-8H,4,6H2,1-3H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3;2-4H,1H2,(H,6,7);4H,1-3H3
• InChIKey: BPKOJPQMGOBESY-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 168.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.70
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane?

The IUPAC name of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane (CID 157421163) is 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane.

What is the SMILES notation for 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane?

The canonical SMILES for 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane is C#Cc1ccn(C(C)(C)C)n1.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=Cc1ncc[nH]1.CC(C)(C)C1CCC=CC1=O.CC(C)(C)n1ccc(F)n1.CC(C)C.

What is the InChIKey of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane?

The InChIKey is BPKOJPQMGOBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C9H12N2.C9H14N2.C9H12N2.C7H11FN2.C7H12O.C6H12O2S.C5H6N2.C4H10/c1-10(2,3)8-6-4-5-7-9(8)11;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;1-7(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;1-2-5-6-3-4-7-5;1-4(2)3/h5,7-8H,4,6H2,1-3H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4-5H,1-3H3;5H,1H2,2-4H3;5H,1H2,2-4H3;2-4H,1H2,(H,6,7);4H,1-3H3.

What are the key properties of 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane?

6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane has a molecular weight of 1153.70 g/mol, XLogP of 15.71, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butylcyclohex-2-en-1-one;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;4,4-dimethylpent-1-en-3-one;2-ethenyl-1H-imidazole;2-ethenylsulfonyl-2-methylpropane;2-methylpropane is sourced from PubChem (CID 157421163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).