[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate

C56H109O8P — CID 138299037

About [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate (PubChem CID 138299037) has the molecular formula C56H109O8P and a molecular weight of 941.45 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
• PubChem CID: 138299037
• Molecular Formula: C56H109O8P
• Molecular Weight: 941.45 g/mol
• Exact Mass: 940.79
• IUPAC Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
• InChI: InChI=1S/C56H109O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-28-29-31-32-34-36-38-40-42-44-46-48-50-55(57)61-52-54(53-63-65(59,60)62-6-3)64-56(58)51-49-47-45-43-41-39-37-35-33-30-26-24-22-20-18-16-14-12-10-8-5-2/h24,26,54H,4-23,25,27-53H2,1-3H3,(H,59,60)/b26-24-
• InChIKey: XQCFQDJNQVKMRM-LCUIJRPUSA-N
• XLogP: 18.75
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.45
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	1
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate (CID 138299037) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.

What is the InChIKey of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

The InChIKey is XQCFQDJNQVKMRM-LCUIJRPUSA-N. The full InChI is InChI=1S/C56H109O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-28-29-31-32-34-36-38-40-42-44-46-48-50-55(57)61-52-54(53-63-65(59,60)62-6-3)64-56(58)51-49-47-45-43-41-39-37-35-33-30-26-24-22-20-18-16-14-12-10-8-5-2/h24,26,54H,4-23,25,27-53H2,1-3H3,(H,59,60)/b26-24-.

What are the key properties of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate has a molecular weight of 941.45 g/mol, XLogP of 18.75, 54 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 138299037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).