1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene

C₂₀H₃₄ — CID 157426678

About 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene

1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene (PubChem CID 157426678) has the molecular formula C₂₀H₃₄ and a molecular weight of 274.49 g/mol. Its IUPAC name is 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene.

Molecular Properties

• Compound Name: 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene
• PubChem CID: 157426678
• Molecular Formula: C₂₀H₃₄
• Molecular Weight: 274.49 g/mol
• Exact Mass: 274.27
• IUPAC Name: 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene
• SMILES: CCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(C)c1
• InChI: InChI=1S/C20H34/c1-9-19(7,10-2)17-13-15(5)18(16(6)14-17)20(8,11-3)12-4/h13-14H,9-12H2,1-8H3
• InChIKey: MNSWCTGTGBIBGM-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	274.49
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene?

The IUPAC name of 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene (CID 157426678) is 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene.

What is the SMILES notation for 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene?

The canonical SMILES for 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene is CCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(C)c1.

What is the InChIKey of 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene?

The InChIKey is MNSWCTGTGBIBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34/c1-9-19(7,10-2)17-13-15(5)18(16(6)14-17)20(8,11-3)12-4/h13-14H,9-12H2,1-8H3.

What are the key properties of 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene?

1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene has a molecular weight of 274.49 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene is sourced from PubChem (CID 157426678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157426678 — identifiers, structure, computed properties (public domain)

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