[3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO8P — CID 138155224

About [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138155224) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138155224
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-32-34-43-42(53-43)33-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,26,28,30,33,41-43H,6-14,16,18-21,23,25,27,29,31-32,34-40H2,1-5H3/b17-15+,24-22+,28-26-,33-30-
• InChIKey: FSCCYEWRULFPJV-HNKZPNGWSA-N
• XLogP: 10.74
• TPSA: 106.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
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-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138155224) is [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FSCCYEWRULFPJV-HNKZPNGWSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-32-34-43-42(53-43)33-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,26,28,30,33,41-43H,6-14,16,18-21,23,25,27,29,31-32,34-40H2,1-5H3/b17-15+,24-22+,28-26-,33-30-.

What are the key properties of [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 782.10 g/mol, XLogP of 10.74, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecoxy-2-[4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138155224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).