4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C53H93NO7 — CID 134780090

About 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134780090) has the molecular formula C53H93NO7 and a molecular weight of 856.33 g/mol. Its IUPAC name is 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134780090
• Molecular Formula: C53H93NO7
• Molecular Weight: 856.33 g/mol
• Exact Mass: 855.70
• IUPAC Name: 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC
• InChI: InChI=1S/C53H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,18-21,23,25,27,30,49-50H,6-13,15,17,22,24,26,28-29,31-48H2,1-5H3/b16-14+,20-18+,21-19+,25-23+,30-27+
• InChIKey: XWDLKIOHJSGVNY-RJQGBKIVSA-N
• XLogP: 12.81
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.33
LogP ≤ 5	12.81
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-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134780090) is 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC.

What is the InChIKey of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is XWDLKIOHJSGVNY-RJQGBKIVSA-N. The full InChI is InChI=1S/C53H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,18-21,23,25,27,30,49-50H,6-13,15,17,22,24,26,28-29,31-48H2,1-5H3/b16-14+,20-18+,21-19+,25-23+,30-27+.

What are the key properties of 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 856.33 g/mol, XLogP of 12.81, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(14E,16E)-docosa-14,16-dienoyl]oxy-2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134780090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).