1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene

C29H52O — CID 162303974

About 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene

1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene (PubChem CID 162303974) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene
• PubChem CID: 162303974
• Molecular Formula: C29H52O
• Molecular Weight: 416.73 g/mol
• Exact Mass: 416.40
• IUPAC Name: 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene
• SMILES: CCC(c1cc(C(C)(C)C(C)(C)C)cc(CC(C)(C)C)c1OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H52O/c1-16-23(26(5,6)7)22-18-21(29(14,15)27(8,9)10)17-20(19-25(2,3)4)24(22)30-28(11,12)13/h17-18,23H,16,19H2,1-15H3
• InChIKey: ACGTUODITZLNQG-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.73
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene?

The IUPAC name of 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene (CID 162303974) is 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene.

What is the SMILES notation for 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene?

The canonical SMILES for 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene is CCC(c1cc(C(C)(C)C(C)(C)C)cc(CC(C)(C)C)c1OC(C)(C)C)C(C)(C)C.

What is the InChIKey of 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene?

The InChIKey is ACGTUODITZLNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O/c1-16-23(26(5,6)7)22-18-21(29(14,15)27(8,9)10)17-20(19-25(2,3)4)24(22)30-28(11,12)13/h17-18,23H,16,19H2,1-15H3.

What are the key properties of 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene?

1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene has a molecular weight of 416.73 g/mol, XLogP of 9.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpentan-3-yl)-3-(2,2-dimethylpropyl)-2-[(2-methylpropan-2-yl)oxy]-5-(2,3,3-trimethylbutan-2-yl)benzene is sourced from PubChem (CID 162303974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).