4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate

C32H55NO6 — CID 134766052

About 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134766052) has the molecular formula C32H55NO6 and a molecular weight of 549.79 g/mol. Its IUPAC name is 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134766052
• Molecular Formula: C32H55NO6
• Molecular Weight: 549.79 g/mol
• Exact Mass: 549.40
• IUPAC Name: 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
• InChI: InChI=1S/C32H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)39-28-29(34)27-38-26-25-30(32(36)37)33(2,3)4/h6-7,9-10,12-13,15-16,29-30,34H,5,8,11,14,17-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+
• InChIKey: SCGJFBYWZKPBIF-CGRWFSSPSA-N
• XLogP: 5.05
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134766052) is 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C.

What is the InChIKey of 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is SCGJFBYWZKPBIF-CGRWFSSPSA-N. The full InChI is InChI=1S/C32H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)39-28-29(34)27-38-26-25-30(32(36)37)33(2,3)4/h6-7,9-10,12-13,15-16,29-30,34H,5,8,11,14,17-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+.

What are the key properties of 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 549.79 g/mol, XLogP of 5.05, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134766052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).