4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C52H85NO7 — CID 134749259

About 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134749259) has the molecular formula C52H85NO7 and a molecular weight of 836.25 g/mol. Its IUPAC name is 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134749259
• Molecular Formula: C52H85NO7
• Molecular Weight: 836.25 g/mol
• Exact Mass: 835.63
• IUPAC Name: 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C52H85NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30,48-49H,6-7,12-13,18-19,23,26,29,31-47H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,25-24+,28-27+,30-21+
• InChIKey: MFKKCRGHOWTZIU-SFTLUABKSA-N
• XLogP: 11.74
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.25
LogP ≤ 5	11.74
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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134749259) is 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is MFKKCRGHOWTZIU-SFTLUABKSA-N. The full InChI is InChI=1S/C52H85NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30,48-49H,6-7,12-13,18-19,23,26,29,31-47H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,25-24+,28-27+,30-21+.

What are the key properties of 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 836.25 g/mol, XLogP of 11.74, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134749259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).