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

C53H95NO7 — CID 134738097

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

4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134738097) has the molecular formula C53H95NO7 and a molecular weight of 858.34 g/mol. Its IUPAC name is 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134738097
• Molecular Formula: C53H95NO7
• Molecular Weight: 858.34 g/mol
• Exact Mass: 857.71
• IUPAC Name: 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]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/C=C/CCCCCCCCC
• InChI: InChI=1S/C53H95NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,18,20,23,25,27,29,49-50H,6-13,15,17,19,21-22,24,26,28,30-48H2,1-5H3/b16-14+,20-18+,25-23+,29-27+
• InChIKey: IICXYPHWGNFEQD-UJYBEIHYSA-N
• XLogP: 13.03
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.34
LogP ≤ 5	13.03
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-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134738097) is 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

The canonical SMILES for 4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]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/C=C/CCCCCCCCC.

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

The InChIKey is IICXYPHWGNFEQD-UJYBEIHYSA-N. The full InChI is InChI=1S/C53H95NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,18,20,23,25,27,29,49-50H,6-13,15,17,19,21-22,24,26,28,30-48H2,1-5H3/b16-14+,20-18+,25-23+,29-27+.

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

4-[2-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 858.34 g/mol, XLogP of 13.03, 45 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-[(9E,11E)-henicosa-9,11-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134738097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).