4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C47H81NO7 — CID 134731897

About 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134731897) has the molecular formula C47H81NO7 and a molecular weight of 772.17 g/mol. Its IUPAC name is 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134731897
• Molecular Formula: C47H81NO7
• Molecular Weight: 772.17 g/mol
• Exact Mass: 771.60
• IUPAC Name: 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C47H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,43-44H,6-7,12-13,18-19,22-42H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+
• InChIKey: GDDDCSITFPIIBE-NZYNXKIGSA-N
• XLogP: 10.47
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.17
LogP ≤ 5	10.47
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-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134731897) is 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is GDDDCSITFPIIBE-NZYNXKIGSA-N. The full InChI is InChI=1S/C47H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,43-44H,6-7,12-13,18-19,22-42H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+.

What are the key properties of 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 772.17 g/mol, XLogP of 10.47, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134731897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).