5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one

C74H105N9O3S3 — CID 158644703

About 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one

5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one (PubChem CID 158644703) has the molecular formula C74H105N9O3S3 and a molecular weight of 1264.91 g/mol. Its IUPAC name is 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one
• PubChem CID: 158644703
• Molecular Formula: C74H105N9O3S3
• Molecular Weight: 1264.91 g/mol
• Exact Mass: 1263.75
• IUPAC Name: 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one
• SMILES: C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nccn1C(C)(C)C.C#Cc1nscc1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)N1CC=CC1=O
• InChI: InChI=1S/C11H19NO.C10H16O.2C9H12N2.3C9H11NS.C8H13NO/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-5-8-10-6-7-11(8)9(2,3)4;1-5-8-6-7-11(10-8)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;1-8(2,3)9-6-4-5-7(9)10/h5,9H,1,6-8H2,2-4H3;4,6,8H,5,7H2,1-3H3;2*1,6-7H,2-4H3;3*1,6H,2-4H3;4-5H,6H2,1-3H3
• InChIKey: IAUYYZRRXVBGIX-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 132.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.91
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	0
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 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?

The IUPAC name of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one (CID 158644703) is 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one.

What is the SMILES notation for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?

The canonical SMILES for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one is C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nccn1C(C)(C)C.C#Cc1nscc1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.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;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?

The InChIKey is IAUYYZRRXVBGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C10H16O.2C9H12N2.3C9H11NS.C8H13NO/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-5-8-10-6-7-11(8)9(2,3)4;1-5-8-6-7-11(10-8)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;1-8(2,3)9-6-4-5-7(9)10/h5,9H,1,6-8H2,2-4H3;4,6,8H,5,7H2,1-3H3;2*1,6-7H,2-4H3;3*1,6H,2-4H3;4-5H,6H2,1-3H3.

What are the key properties of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?

5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one has a molecular weight of 1264.91 g/mol, XLogP of 16.32, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one is sourced from PubChem (CID 158644703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).