4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate

C33H61NO7 — CID 163304548

About 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate

4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate (PubChem CID 163304548) has the molecular formula C33H61NO7 and a molecular weight of 583.85 g/mol. Its IUPAC name is 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

• Compound Name: 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
• PubChem CID: 163304548
• Molecular Formula: C33H61NO7
• Molecular Weight: 583.85 g/mol
• Exact Mass: 583.44
• IUPAC Name: 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
• SMILES: CCCCCCCCCCCCCC=CC(O)C(COC(=O)CCC(=O)OCCOC)NC(=O)CCCCCCC
• InChI: InChI=1S/C33H61NO7/c1-4-6-8-10-11-12-13-14-15-16-17-19-20-22-30(35)29(34-31(36)23-21-18-9-7-5-2)28-41-33(38)25-24-32(37)40-27-26-39-3/h20,22,29-30,35H,4-19,21,23-28H2,1-3H3,(H,34,36)
• InChIKey: DCKQGISDYCEVDT-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?

The IUPAC name of 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate (CID 163304548) is 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate.

What is the SMILES notation for 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?

The canonical SMILES for 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate is CCCCCCCCCCCCCC=CC(O)C(COC(=O)CCC(=O)OCCOC)NC(=O)CCCCCCC.

What is the InChIKey of 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?

The InChIKey is DCKQGISDYCEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO7/c1-4-6-8-10-11-12-13-14-15-16-17-19-20-22-30(35)29(34-31(36)23-21-18-9-7-5-2)28-41-33(38)25-24-32(37)40-27-26-39-3/h20,22,29-30,35H,4-19,21,23-28H2,1-3H3,(H,34,36).

What are the key properties of 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?

4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 583.85 g/mol, XLogP of 6.96, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 163304548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).