[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate

C51H97O8P — CID 138295311

About [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate (PubChem CID 138295311) has the molecular formula C51H97O8P and a molecular weight of 869.30 g/mol. Its IUPAC name is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• PubChem CID: 138295311
• Molecular Formula: C51H97O8P
• Molecular Weight: 869.30 g/mol
• Exact Mass: 868.69
• IUPAC Name: [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C51H97O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)57-6-3)47-56-50(52)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-5-2/h20,22-24,49H,4-19,21,25-48H2,1-3H3,(H,54,55)/b22-20-,24-23-
• InChIKey: XETBSZZTODQEFA-ZMPCKTLKSA-N
• XLogP: 16.57
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.30
LogP ≤ 5	16.57
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 [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The IUPAC name of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate (CID 138295311) is [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The canonical SMILES for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The InChIKey is XETBSZZTODQEFA-ZMPCKTLKSA-N. The full InChI is InChI=1S/C51H97O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)57-6-3)47-56-50(52)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-5-2/h20,22-24,49H,4-19,21,25-48H2,1-3H3,(H,54,55)/b22-20-,24-23-.

What are the key properties of [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate has a molecular weight of 869.30 g/mol, XLogP of 16.57, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 138295311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).