[1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C45H85O8P — CID 138236478

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138236478) has the molecular formula C45H85O8P and a molecular weight of 785.14 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138236478
• Molecular Formula: C45H85O8P
• Molecular Weight: 785.14 g/mol
• Exact Mass: 784.60
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C45H85O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50-3)41-51-44(46)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,43H,4-11,13,15-17,19,21-42H2,1-3H3,(H,48,49)/b14-12-,20-18-
• InChIKey: PKXKJSFXFPFEBV-MLWYYCKJSA-N
• XLogP: 14.23
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.14
LogP ≤ 5	14.23
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-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138236478) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is PKXKJSFXFPFEBV-MLWYYCKJSA-N. The full InChI is InChI=1S/C45H85O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50-3)41-51-44(46)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,43H,4-11,13,15-17,19,21-42H2,1-3H3,(H,48,49)/b14-12-,20-18-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 785.14 g/mol, XLogP of 14.23, 42 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-nonadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138236478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).