2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C23H39N3O13 — CID 134392266

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 134392266) has the molecular formula C23H39N3O13 and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
• PubChem CID: 134392266
• Molecular Formula: C23H39N3O13
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
• SMILES: COCCOCCOCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCOCCOCCOC)c1=O
• InChI: InChI=1S/C23H39N3O13/c1-32-7-9-34-11-13-36-15-17-38-19(27)3-5-25-21(29)24-22(30)26(23(25)31)6-4-20(28)39-18-16-37-14-12-35-10-8-33-2/h3-18H2,1-2H3,(H,24,29,30)
• InChIKey: MDXNGCOHDBJXGR-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 184.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 134392266) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCCOCCOCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(=O)OCCOCCOCCOC)c1=O.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

The InChIKey is MDXNGCOHDBJXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O13/c1-32-7-9-34-11-13-36-15-17-38-19(27)3-5-25-21(29)24-22(30)26(23(25)31)6-4-20(28)39-18-16-37-14-12-35-10-8-33-2/h3-18H2,1-2H3,(H,24,29,30).

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 565.57 g/mol, XLogP of -2.08, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 134392266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).