tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate

C27H50O16 — CID 139400465

About tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate

tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 139400465) has the molecular formula C27H50O16 and a molecular weight of 630.68 g/mol. Its IUPAC name is tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
• PubChem CID: 139400465
• Molecular Formula: C27H50O16
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.31
• IUPAC Name: tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
• SMILES: COCCOCCOCCOC(=O)CC(O)(CC(=O)OCCOCCOCCOC)C(=O)OCCOCCOCCOC
• InChI: InChI=1S/C27H50O16/c1-32-4-7-35-10-13-38-16-19-41-24(28)22-27(31,26(30)43-21-18-40-15-12-37-9-6-34-3)23-25(29)42-20-17-39-14-11-36-8-5-33-2/h31H,4-23H2,1-3H3
• InChIKey: GBNUVHXLKMXDQI-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 182.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?

The IUPAC name of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate (CID 139400465) is tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate.

What is the SMILES notation for tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?

The canonical SMILES for tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate is COCCOCCOCCOC(=O)CC(O)(CC(=O)OCCOCCOCCOC)C(=O)OCCOCCOCCOC.

What is the InChIKey of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?

The InChIKey is GBNUVHXLKMXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O16/c1-32-4-7-35-10-13-38-16-19-41-24(28)22-27(31,26(30)43-21-18-40-15-12-37-9-6-34-3)23-25(29)42-20-17-39-14-11-36-8-5-33-2/h31H,4-23H2,1-3H3.

What are the key properties of tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate?

tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 630.68 g/mol, XLogP of -0.83, 32 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 139400465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).