[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate

C₄₂H₇₈N₂O₉ — CID 155426815

About [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate

[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate (PubChem CID 155426815) has the molecular formula C₄₂H₇₈N₂O₉ and a molecular weight of 755.09 g/mol. Its IUPAC name is [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate.

Molecular Properties

• Compound Name: [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
• PubChem CID: 155426815
• Molecular Formula: C₄₂H₇₈N₂O₉
• Molecular Weight: 755.09 g/mol
• Exact Mass: 754.57
• IUPAC Name: [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
• SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)N(CC(=O)OCCN(C)C)C(=O)CCCCCCC
• InChI: InChI=1S/C42H78N2O9/c1-7-11-15-19-23-27-37(45)44(33-41(49)50-32-31-43(5)6)42(34-51-38(46)28-24-20-16-12-8-2,35-52-39(47)29-25-21-17-13-9-3)36-53-40(48)30-26-22-18-14-10-4/h7-36H2,1-6H3
• InChIKey: MKTCUVCAOUNLOB-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 128.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.09
LogP ≤ 5	8.73
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?

The IUPAC name of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate (CID 155426815) is [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate.

What is the SMILES notation for [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?

The canonical SMILES for [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)N(CC(=O)OCCN(C)C)C(=O)CCCCCCC.

What is the InChIKey of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?

The InChIKey is MKTCUVCAOUNLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N2O9/c1-7-11-15-19-23-27-37(45)44(33-41(49)50-32-31-43(5)6)42(34-51-38(46)28-24-20-16-12-8-2,35-52-39(47)29-25-21-17-13-9-3)36-53-40(48)30-26-22-18-14-10-4/h7-36H2,1-6H3.

What are the key properties of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?

[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate has a molecular weight of 755.09 g/mol, XLogP of 8.73, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate is sourced from PubChem (CID 155426815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155426815 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.