4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C47H85NO7 — CID 134719337

About 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134719337) has the molecular formula C47H85NO7 and a molecular weight of 776.20 g/mol. Its IUPAC name is 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134719337
• Molecular Formula: C47H85NO7
• Molecular Weight: 776.20 g/mol
• Exact Mass: 775.63
• IUPAC Name: 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C47H85NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-18,20,43-44H,6-13,19,21-42H2,1-5H3/b16-14+,17-15+,20-18+
• InChIKey: ASFJJJPANMAJMS-UKKRLWIBSA-N
• XLogP: 10.91
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.20
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134719337) is 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is ASFJJJPANMAJMS-UKKRLWIBSA-N. The full InChI is InChI=1S/C47H85NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-18,20,43-44H,6-13,19,21-42H2,1-5H3/b16-14+,17-15+,20-18+.

What are the key properties of 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 776.20 g/mol, XLogP of 10.91, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134719337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).