4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C48H81NO7 — CID 134741078

About 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134741078) has the molecular formula C48H81NO7 and a molecular weight of 784.18 g/mol. Its IUPAC name is 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134741078
• Molecular Formula: C48H81NO7
• Molecular Weight: 784.18 g/mol
• Exact Mass: 783.60
• IUPAC Name: 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,28,30,44-45H,6-7,12-13,18-19,22-27,29,31-43H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+,30-28+
• InChIKey: JITBKIGGBALJFS-SVYNGXIXSA-N
• XLogP: 10.63
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.18
LogP ≤ 5	10.63
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-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134741078) is 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is JITBKIGGBALJFS-SVYNGXIXSA-N. The full InChI is InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,28,30,44-45H,6-7,12-13,18-19,22-27,29,31-43H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+,30-28+.

What are the key properties of 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 784.18 g/mol, XLogP of 10.63, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(6E,9E,12E)-pentadeca-6,9,12-trienoyl]oxy-2-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134741078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).