[3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate

C31H46O10 — CID 161276237

About [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate

[3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate (PubChem CID 161276237) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate.

Molecular Properties

• Compound Name: [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate
• PubChem CID: 161276237
• Molecular Formula: C31H46O10
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.31
• IUPAC Name: [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOc1cc(COC=O)cc(-c2cc(C)ccc2C)c1
• InChI: InChI=1S/C31H46O10/c1-26-4-5-27(2)31(20-26)29-21-28(24-40-25-32)22-30(23-29)41-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35-9-8-34-7-6-33-3/h4-5,20-23,25H,6-19,24H2,1-3H3
• InChIKey: FHTAEOZHQDJSFH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate?

The IUPAC name of [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate (CID 161276237) is [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate.

What is the SMILES notation for [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate?

The canonical SMILES for [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate is COCCOCCOCCOCCOCCOCCOCCOc1cc(COC=O)cc(-c2cc(C)ccc2C)c1.

What is the InChIKey of [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate?

The InChIKey is FHTAEOZHQDJSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O10/c1-26-4-5-27(2)31(20-26)29-21-28(24-40-25-32)22-30(23-29)41-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35-9-8-34-7-6-33-3/h4-5,20-23,25H,6-19,24H2,1-3H3.

What are the key properties of [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate?

[3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate has a molecular weight of 578.70 g/mol, XLogP of 3.77, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,5-dimethylphenyl)-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl formate is sourced from PubChem (CID 161276237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).