4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C49H89NO7 — CID 134721736

About 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134721736) has the molecular formula C49H89NO7 and a molecular weight of 804.25 g/mol. Its IUPAC name is 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134721736
• Molecular Formula: C49H89NO7
• Molecular Weight: 804.25 g/mol
• Exact Mass: 803.66
• IUPAC Name: 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C49H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,19,21,24,26,45-46H,6-14,16,18,20,22-23,25,27-44H2,1-5H3/b17-15+,21-19+,26-24+
• InChIKey: BOQCWMXWMNCBFD-KIHBNIJOSA-N
• XLogP: 11.69
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.25
LogP ≤ 5	11.69
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-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134721736) is 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is BOQCWMXWMNCBFD-KIHBNIJOSA-N. The full InChI is InChI=1S/C49H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,19,21,24,26,45-46H,6-14,16,18,20,22-23,25,27-44H2,1-5H3/b17-15+,21-19+,26-24+.

What are the key properties of 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 804.25 g/mol, XLogP of 11.69, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-henicos-9-enoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134721736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).