4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide

C45H88N2O5 — CID 175429890

About 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide

4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide (PubChem CID 175429890) has the molecular formula C45H88N2O5 and a molecular weight of 737.21 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide
• PubChem CID: 175429890
• Molecular Formula: C45H88N2O5
• Molecular Weight: 737.21 g/mol
• Exact Mass: 736.67
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(CCOCCOCCN)(OCCCCCCCC/C=C\CCCCCCCC)C(N)=O
• InChI: InChI=1S/C45H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51-43-45(44(47)48,35-39-49-41-42-50-40-36-46)52-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43,46H2,1-2H3,(H2,47,48)/b19-17-,20-18-
• InChIKey: LOCNQKBWGZNJER-CLFAGFIQSA-N
• XLogP: 11.70
• TPSA: 106.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.21
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide (CID 175429890) is 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide is CCCCCCCC/C=C\CCCCCCCCOCC(CCOCCOCCN)(OCCCCCCCC/C=C\CCCCCCCC)C(N)=O.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide?

The InChIKey is LOCNQKBWGZNJER-CLFAGFIQSA-N. The full InChI is InChI=1S/C45H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51-43-45(44(47)48,35-39-49-41-42-50-40-36-46)52-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43,46H2,1-2H3,(H2,47,48)/b19-17-,20-18-.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide?

4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide has a molecular weight of 737.21 g/mol, XLogP of 11.70, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-2-[(Z)-octadec-9-enoxy]-2-[[(Z)-octadec-9-enoxy]methyl]butanamide is sourced from PubChem (CID 175429890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).