[3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO8P — CID 138291067

About [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138291067) has the molecular formula C44H82NO8P and a molecular weight of 784.11 g/mol. Its IUPAC name is [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138291067
• Molecular Formula: C44H82NO8P
• Molecular Weight: 784.11 g/mol
• Exact Mass: 783.58
• IUPAC Name: [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C=C/C(O)CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-35-42(46)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,31,34,42-43,46H,6-14,16,18-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b17-15+,23-21+,29-27+,34-31+
• InChIKey: WRORLIOCZYCPIJ-OLXNMAQBSA-N
• XLogP: 10.72
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.11
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138291067) is [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C/C=C/C=C/C(O)CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WRORLIOCZYCPIJ-OLXNMAQBSA-N. The full InChI is InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-35-42(46)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,31,34,42-43,46H,6-14,16,18-20,22,24-26,28,30,32-33,35-41H2,1-5H3/b17-15+,23-21+,29-27+,34-31+.

What are the key properties of [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 784.11 g/mol, XLogP of 10.72, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecoxy-2-[(6E,8E,11E,14E)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138291067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).