4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C44H81NO7 — CID 134728557

About 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134728557) has the molecular formula C44H81NO7 and a molecular weight of 736.13 g/mol. Its IUPAC name is 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134728557
• Molecular Formula: C44H81NO7
• Molecular Weight: 736.13 g/mol
• Exact Mass: 735.60
• IUPAC Name: 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C44H81NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-15-13-11-9-7-2/h16-19,40-41H,6-15,20-39H2,1-5H3/b17-16+,19-18+
• InChIKey: DZBIEELDWCNEDJ-NBRVCOCJSA-N
• XLogP: 9.97
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.13
LogP ≤ 5	9.97
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)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134728557) is 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC.

What is the InChIKey of 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is DZBIEELDWCNEDJ-NBRVCOCJSA-N. The full InChI is InChI=1S/C44H81NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-15-13-11-9-7-2/h16-19,40-41H,6-15,20-39H2,1-5H3/b17-16+,19-18+.

What are the key properties of 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 736.13 g/mol, XLogP of 9.97, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(14E,16E)-tricosa-14,16-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).