2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid

C41H78N2O9 — CID 153295814

About 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid

2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 153295814) has the molecular formula C41H78N2O9 and a molecular weight of 743.08 g/mol. Its IUPAC name is 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
• PubChem CID: 153295814
• Molecular Formula: C41H78N2O9
• Molecular Weight: 743.08 g/mol
• Exact Mass: 742.57
• IUPAC Name: 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCCOC(=O)CC(NCCCN(CCCC)CCCC)C(=O)O
• InChI: InChI=1S/C41H78N2O9/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-24-39(44)51-35-33-49-31-29-48-30-32-50-34-36-52-40(45)37-38(41(46)47)42-25-23-28-43(26-8-5-2)27-9-6-3/h15-16,38,42H,4-14,17-37H2,1-3H3,(H,46,47)/b16-15-
• InChIKey: UTTPFTVMBQUWEI-NXVVXOECSA-N
• XLogP: 7.89
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.08
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid (CID 153295814) is 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCCOC(=O)CC(NCCCN(CCCC)CCCC)C(=O)O.

What is the InChIKey of 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The InChIKey is UTTPFTVMBQUWEI-NXVVXOECSA-N. The full InChI is InChI=1S/C41H78N2O9/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-24-39(44)51-35-33-49-31-29-48-30-32-50-34-36-52-40(45)37-38(41(46)47)42-25-23-28-43(26-8-5-2)27-9-6-3/h15-16,38,42H,4-14,17-37H2,1-3H3,(H,46,47)/b16-15-.

What are the key properties of 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 743.08 g/mol, XLogP of 7.89, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 153295814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).