4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C53H91NO7 — CID 134731973

About 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134731973) has the molecular formula C53H91NO7 and a molecular weight of 854.31 g/mol. Its IUPAC name is 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134731973
• Molecular Formula: C53H91NO7
• Molecular Weight: 854.31 g/mol
• Exact Mass: 853.68
• IUPAC Name: 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C53H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h8-11,14-17,20,22,24-25,49-50H,6-7,12-13,18-19,21,23,26-48H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,25-24+
• InChIKey: GDRARCWKQBEDHO-FGZHDUGYSA-N
• XLogP: 12.58
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.31
LogP ≤ 5	12.58
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134731973) is 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is GDRARCWKQBEDHO-FGZHDUGYSA-N. The full InChI is InChI=1S/C53H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h8-11,14-17,20,22,24-25,49-50H,6-7,12-13,18-19,21,23,26-48H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,25-24+.

What are the key properties of 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 854.31 g/mol, XLogP of 12.58, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134731973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).