[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

C44H75O8P — CID 138190292

About [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138190292) has the molecular formula C44H75O8P and a molecular weight of 763.05 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138190292
• Molecular Formula: C44H75O8P
• Molecular Weight: 763.05 g/mol
• Exact Mass: 762.52
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C44H75O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-26-17-15-13-11-9-7-5-2/h7,9,13,15-16,18,20-21,26,29,33,35,42H,4-6,8,10-12,14,17,19,22-25,27-28,30-32,34,36-41H2,1-3H3,(H,47,48)/b9-7-,15-13-,18-16-,21-20-,29-26-,35-33-
• InChIKey: JXCZWOZHIYRSGE-XASFMIKWSA-N
• XLogP: 12.94
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.05
LogP ≤ 5	12.94
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 [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138190292) is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is JXCZWOZHIYRSGE-XASFMIKWSA-N. The full InChI is InChI=1S/C44H75O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-26-17-15-13-11-9-7-5-2/h7,9,13,15-16,18,20-21,26,29,33,35,42H,4-6,8,10-12,14,17,19,22-25,27-28,30-32,34,36-41H2,1-3H3,(H,47,48)/b9-7-,15-13-,18-16-,21-20-,29-26-,35-33-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 763.05 g/mol, XLogP of 12.94, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138190292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).