2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol

C38H69O16+ — CID 90716584

About 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol (PubChem CID 90716584) has the molecular formula C38H69O16+ and a molecular weight of 781.95 g/mol. Its IUPAC name is 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 90716584
• Molecular Formula: C38H69O16+
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.46
• IUPAC Name: 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol
• SMILES: COCCOCCOCCOc1cc(C[C+](C)CCOCCOCCOCCO)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
• InChI: InChI=1S/C38H69O16/c1-34(5-7-43-15-17-48-18-16-44-8-6-39)31-35-32-36(52-28-25-49-22-19-45-12-9-40-2)38(54-30-27-51-24-21-47-14-11-42-4)37(33-35)53-29-26-50-23-20-46-13-10-41-3/h32-33,39H,5-31H2,1-4H3/q+1
• InChIKey: XVCAJBWQPDSLQB-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 158.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol (CID 90716584) is 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol is COCCOCCOCCOc1cc(C[C+](C)CCOCCOCCOCCO)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.

What is the InChIKey of 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol?

The InChIKey is XVCAJBWQPDSLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69O16/c1-34(5-7-43-15-17-48-18-16-44-8-6-39)31-35-32-36(52-28-25-49-22-19-45-12-9-40-2)38(54-30-27-51-24-21-47-14-11-42-4)37(33-35)53-29-26-50-23-20-46-13-10-41-3/h32-33,39H,5-31H2,1-4H3/q+1.

What are the key properties of 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol has a molecular weight of 781.95 g/mol, XLogP of 2.43, 43 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-methyl-4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]butoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 90716584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).