[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

C45H83O8P — CID 138226447

About [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate (PubChem CID 138226447) has the molecular formula C45H83O8P and a molecular weight of 783.12 g/mol. Its IUPAC name is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
• PubChem CID: 138226447
• Molecular Formula: C45H83O8P
• Molecular Weight: 783.12 g/mol
• Exact Mass: 782.58
• IUPAC Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C45H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43H,3-11,13,15-16,21-42H2,1-2H3,(H2,48,49,50)/b14-12-,19-17-,20-18-
• InChIKey: OFNXMWALIKVWIE-RQOIEFAZSA-N
• XLogP: 13.74
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.12
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate (CID 138226447) is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

The InChIKey is OFNXMWALIKVWIE-RQOIEFAZSA-N. The full InChI is InChI=1S/C45H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43H,3-11,13,15-16,21-42H2,1-2H3,(H2,48,49,50)/b14-12-,19-17-,20-18-.

What are the key properties of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate has a molecular weight of 783.12 g/mol, XLogP of 13.74, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 138226447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).