2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane

C33H60 — CID 123651455

About 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane

2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane (PubChem CID 123651455) has the molecular formula C33H60 and a molecular weight of 456.84 g/mol. Its IUPAC name is 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane
• PubChem CID: 123651455
• Molecular Formula: C33H60
• Molecular Weight: 456.84 g/mol
• Exact Mass: 456.47
• IUPAC Name: 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane
• SMILES: CCC(C)C(C)CC(C=CCC(C)CC1CC1C)(CC)CC1C2C1(C)C2(C(C)C)C(C)CC
• InChI: InChI=1S/C33H60/c1-12-24(7)26(9)20-32(14-3,17-15-16-23(6)18-28-19-25(28)8)21-29-30-31(29,11)33(30,22(4)5)27(10)13-2/h15,17,22-30H,12-14,16,18-21H2,1-11H3
• InChIKey: JOUCTZICUJCSGA-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.84
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane?

The IUPAC name of 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane (CID 123651455) is 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane.

What is the SMILES notation for 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane?

The canonical SMILES for 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane is CCC(C)C(C)CC(C=CCC(C)CC1CC1C)(CC)CC1C2C1(C)C2(C(C)C)C(C)CC.

What is the InChIKey of 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane?

The InChIKey is JOUCTZICUJCSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60/c1-12-24(7)26(9)20-32(14-3,17-15-16-23(6)18-28-19-25(28)8)21-29-30-31(29,11)33(30,22(4)5)27(10)13-2/h15,17,22-30H,12-14,16,18-21H2,1-11H3.

What are the key properties of 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane?

2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane has a molecular weight of 456.84 g/mol, XLogP of 10.43, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[2-(2,3-dimethylpentyl)-2-ethyl-6-methyl-7-(2-methylcyclopropyl)hept-3-enyl]-1-methyl-2-propan-2-ylbicyclo[1.1.0]butane is sourced from PubChem (CID 123651455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).