4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C51H91NO7 — CID 134747996

About 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134747996) has the molecular formula C51H91NO7 and a molecular weight of 830.29 g/mol. Its IUPAC name is 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134747996
• Molecular Formula: C51H91NO7
• Molecular Weight: 830.29 g/mol
• Exact Mass: 829.68
• IUPAC Name: 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCCC
• InChI: InChI=1S/C51H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h15-22,47-48H,6-14,23-46H2,1-5H3/b17-15+,18-16+,21-19+,22-20+
• InChIKey: LUEJDDAOIVRJHD-NOBWHTEWSA-N
• XLogP: 12.25
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.29
LogP ≤ 5	12.25
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134747996) is 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCCC.

What is the InChIKey of 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is LUEJDDAOIVRJHD-NOBWHTEWSA-N. The full InChI is InChI=1S/C51H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h15-22,47-48H,6-14,23-46H2,1-5H3/b17-15+,18-16+,21-19+,22-20+.

What are the key properties of 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 830.29 g/mol, XLogP of 12.25, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(10E,12E)-octadeca-10,12-dienoyl]oxy-3-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134747996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).