1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene

C18H29IO2 — CID 130452071

About 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene

1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 130452071) has the molecular formula C18H29IO2 and a molecular weight of 404.33 g/mol. Its IUPAC name is 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

• Compound Name: 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
• PubChem CID: 130452071
• Molecular Formula: C18H29IO2
• Molecular Weight: 404.33 g/mol
• Exact Mass: 404.12
• IUPAC Name: 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCI)cc1
• InChI: InChI=1S/C18H29IO2/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9H,10-14H2,1-5H3
• InChIKey: YNRXNXXVKYKSSX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.33
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene?

The IUPAC name of 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 130452071) is 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene.

What is the SMILES notation for 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene?

The canonical SMILES for 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1ccc(OCCOCCI)cc1.

What is the InChIKey of 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene?

The InChIKey is YNRXNXXVKYKSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IO2/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9H,10-14H2,1-5H3.

What are the key properties of 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene?

1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 404.33 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 130452071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).