[1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate

C45H87O8P — CID 138206003

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138206003) has the molecular formula C45H87O8P and a molecular weight of 787.16 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138206003
• Molecular Formula: C45H87O8P
• Molecular Weight: 787.16 g/mol
• Exact Mass: 786.61
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C45H87O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50-3)41-51-44(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20,22,43H,4-19,21,23-42H2,1-3H3,(H,48,49)/b22-20-
• InChIKey: LTYBZIWTIGCXIT-XDOYNYLZSA-N
• XLogP: 14.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.16
LogP ≤ 5	14.45
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-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate (CID 138206003) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is LTYBZIWTIGCXIT-XDOYNYLZSA-N. The full InChI is InChI=1S/C45H87O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50-3)41-51-44(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20,22,43H,4-19,21,23-42H2,1-3H3,(H,48,49)/b22-20-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 787.16 g/mol, XLogP of 14.45, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138206003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).