2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)

C90H148N4O3S4 — CID 158782883

About 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)

2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane) (PubChem CID 158782883) has the molecular formula C90H148N4O3S4 and a molecular weight of 1462.47 g/mol. Its IUPAC name is 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane).

Molecular Properties

• Compound Name: 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)
• PubChem CID: 158782883
• Molecular Formula: C90H148N4O3S4
• Molecular Weight: 1462.47 g/mol
• Exact Mass: 1461.04
• IUPAC Name: 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C#Cc1ccco1.CC(C)C#Cc1cccs1.CC(C)C#Cc1ncco1.CC(C)C#Cc1nccs1.CC(C)C/C=C/c1cccs1.CC(C)C/C=C/c1ncco1.CC(C)C/C=C/c1nccs1
• InChI: InChI=1S/C10H14S.C9H13NO.C9H13NS.C9H10O.C9H10S.C8H9NO.C8H9NS.7C4H10/c1-9(2)5-3-6-10-7-4-8-11-10;2*1-8(2)4-3-5-9-10-6-7-11-9;2*1-8(2)5-6-9-4-3-7-10-9;2*1-7(2)3-4-8-9-5-6-10-8;7*1-4(2)3/h3-4,6-9H,5H2,1-2H3;2*3,5-8H,4H2,1-2H3;2*3-4,7-8H,1-2H3;2*5-7H,1-2H3;7*4H,1-3H3/b6-3+;2*5-3+
• InChIKey: IRHQHVGIGJULBX-NCJWDUKKSA-N
• XLogP: 30.26
• TPSA: 90.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.47
LogP ≤ 5	30.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)?

The IUPAC name of 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane) (CID 158782883) is 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane).

What is the SMILES notation for 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)?

The canonical SMILES for 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane) is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C#Cc1ccco1.CC(C)C#Cc1cccs1.CC(C)C#Cc1ncco1.CC(C)C#Cc1nccs1.CC(C)C/C=C/c1cccs1.CC(C)C/C=C/c1ncco1.CC(C)C/C=C/c1nccs1.

What is the InChIKey of 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)?

The InChIKey is IRHQHVGIGJULBX-NCJWDUKKSA-N. The full InChI is InChI=1S/C10H14S.C9H13NO.C9H13NS.C9H10O.C9H10S.C8H9NO.C8H9NS.7C4H10/c1-9(2)5-3-6-10-7-4-8-11-10;2*1-8(2)4-3-5-9-10-6-7-11-9;2*1-8(2)5-6-9-4-3-7-10-9;2*1-7(2)3-4-8-9-5-6-10-8;7*1-4(2)3/h3-4,6-9H,5H2,1-2H3;2*3,5-8H,4H2,1-2H3;2*3-4,7-8H,1-2H3;2*5-7H,1-2H3;7*4H,1-3H3/b6-3+;2*5-3+;;;;;;;;;;;.

What are the key properties of 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane)?

2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane) has a molecular weight of 1462.47 g/mol, XLogP of 30.26, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylbut-1-ynyl)furan;2-(3-methylbut-1-ynyl)-1,3-oxazole;2-(3-methylbut-1-ynyl)-1,3-thiazole;2-(3-methylbut-1-ynyl)thiophene;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;heptakis(2-methylpropane) is sourced from PubChem (CID 158782883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).