2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane

C49H112 — CID 161207569

About 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane

2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane (PubChem CID 161207569) has the molecular formula C49H112 and a molecular weight of 701.43 g/mol. Its IUPAC name is 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane.

Molecular Properties

• Compound Name: 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane
• PubChem CID: 161207569
• Molecular Formula: C49H112
• Molecular Weight: 701.43 g/mol
• Exact Mass: 700.88
• IUPAC Name: 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane
• SMILES: CC(C)C.CC(C)C1(C)CC1.CC1(C)CC1.CCC(C)(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C(C)C.CCCCC
• InChI: InChI=1S/C7H14.C7H16.C6H14.C5H10.4C5H12.C4H10/c1-6(2)7(3)4-5-7;1-5-7(4)6(2)3;1-5-6(2,3)4;1-5(2)3-4-5;3*1-4-5(2)3;1-3-5-4-2;1-4(2)3/h6H,4-5H2,1-3H3;6-7H,5H2,1-4H3;5H2,1-4H3;3-4H2,1-2H3;3*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3
• InChIKey: UVURPLKHNMPAIV-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.43
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane?

The IUPAC name of 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane (CID 161207569) is 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane.

What is the SMILES notation for 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane?

The canonical SMILES for 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane is CC(C)C.CC(C)C1(C)CC1.CC1(C)CC1.CCC(C)(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C(C)C.CCCCC.

What is the InChIKey of 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane?

The InChIKey is UVURPLKHNMPAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C7H16.C6H14.C5H10.4C5H12.C4H10/c1-6(2)7(3)4-5-7;1-5-7(4)6(2)3;1-5-6(2,3)4;1-5(2)3-4-5;3*1-4-5(2)3;1-3-5-4-2;1-4(2)3/h6H,4-5H2,1-3H3;6-7H,5H2,1-4H3;5H2,1-4H3;3-4H2,1-2H3;3*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3.

What are the key properties of 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane?

2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane has a molecular weight of 701.43 g/mol, XLogP of 19.40, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutane;1,1-dimethylcyclopropane;2,3-dimethylpentane;tris(2-methylbutane);2-methylpropane;1-methyl-1-propan-2-ylcyclopropane;pentane is sourced from PubChem (CID 161207569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).