[3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate

C43H73NO10 — CID 176790363

About [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate

[3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate (PubChem CID 176790363) has the molecular formula C43H73NO10 and a molecular weight of 764.05 g/mol. Its IUPAC name is [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate.

Molecular Properties

• Compound Name: [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate
• PubChem CID: 176790363
• Molecular Formula: C43H73NO10
• Molecular Weight: 764.05 g/mol
• Exact Mass: 763.52
• IUPAC Name: [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate
• SMILES: CCC(CC)CCCCCCCCCC(=O)OCC(COCCOC(=O)C(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCC(CC)CC
• InChI: InChI=1S/C43H73NO10/c1-5-35(6-2)23-19-15-11-9-13-17-21-25-41(48)53-34-37(54-42(49)26-22-18-14-10-12-16-20-24-36(7-3)8-4)33-51-31-32-52-43(50)38(45)29-30-44-39(46)27-28-40(44)47/h27-28,35-37H,5-26,29-34H2,1-4H3
• InChIKey: WPFVHTSRZADKTR-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 142.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.05
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate?

The IUPAC name of [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate (CID 176790363) is [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate.

What is the SMILES notation for [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate?

The canonical SMILES for [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate is CCC(CC)CCCCCCCCCC(=O)OCC(COCCOC(=O)C(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCC(CC)CC.

What is the InChIKey of [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate?

The InChIKey is WPFVHTSRZADKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73NO10/c1-5-35(6-2)23-19-15-11-9-13-17-21-25-41(48)53-34-37(54-42(49)26-22-18-14-10-12-16-20-24-36(7-3)8-4)33-51-31-32-52-43(50)38(45)29-30-44-39(46)27-28-40(44)47/h27-28,35-37H,5-26,29-34H2,1-4H3.

What are the key properties of [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate?

[3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate has a molecular weight of 764.05 g/mol, XLogP of 8.78, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate is sourced from PubChem (CID 176790363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).