butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane

C41H94 — CID 158721900

About butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane

butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane (PubChem CID 158721900) has the molecular formula C41H94 and a molecular weight of 587.20 g/mol. Its IUPAC name is butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane.

Molecular Properties

• Compound Name: butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane
• PubChem CID: 158721900
• Molecular Formula: C41H94
• Molecular Weight: 587.20 g/mol
• Exact Mass: 586.74
• IUPAC Name: butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane
• SMILES: CC(C)C.CC(C)C1(C)CC1.CCC.CCC(C)(C)C.CCC(C)(C)C.CCC(C)C.CCC1(C)CC1.CCCC
• InChI: InChI=1S/C7H14.C6H12.2C6H14.C5H12.2C4H10.C3H8/c1-6(2)7(3)4-5-7;1-3-6(2)4-5-6;2*1-5-6(2,3)4;1-4-5(2)3;1-4(2)3;1-3-4-2;1-3-2/h6H,4-5H2,1-3H3;3-5H2,1-2H3;2*5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3
• InChIKey: IKADBJAWKOYVPX-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.20
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane?

The IUPAC name of butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane (CID 158721900) is butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane.

What is the SMILES notation for butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane?

The canonical SMILES for butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane is CC(C)C.CC(C)C1(C)CC1.CCC.CCC(C)(C)C.CCC(C)(C)C.CCC(C)C.CCC1(C)CC1.CCCC.

What is the InChIKey of butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane?

The InChIKey is IKADBJAWKOYVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12.2C6H14.C5H12.2C4H10.C3H8/c1-6(2)7(3)4-5-7;1-3-6(2)4-5-6;2*1-5-6(2,3)4;1-4-5(2)3;1-4(2)3;1-3-4-2;1-3-2/h6H,4-5H2,1-3H3;3-5H2,1-2H3;2*5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3.

What are the key properties of butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane?

butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane has a molecular weight of 587.20 g/mol, XLogP of 16.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;bis(2,2-dimethylbutane);1-ethyl-1-methylcyclopropane;2-methylbutane;2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;propane is sourced from PubChem (CID 158721900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).