[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate

C49H93O8P — CID 138168490

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate (PubChem CID 138168490) has the molecular formula C49H93O8P and a molecular weight of 841.25 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate
• PubChem CID: 138168490
• Molecular Formula: C49H93O8P
• Molecular Weight: 841.25 g/mol
• Exact Mass: 840.66
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C49H93O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-5-2/h15,17,21,23,47H,4-14,16,18-20,22,24-46H2,1-3H3,(H,52,53)/b17-15-,23-21-
• InChIKey: HHNNMTVGQQTRNE-IUFKAHDJSA-N
• XLogP: 15.79
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.25
LogP ≤ 5	15.79
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate (CID 138168490) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

The InChIKey is HHNNMTVGQQTRNE-IUFKAHDJSA-N. The full InChI is InChI=1S/C49H93O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-5-2/h15,17,21,23,47H,4-14,16,18-20,22,24-46H2,1-3H3,(H,52,53)/b17-15-,23-21-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate has a molecular weight of 841.25 g/mol, XLogP of 15.79, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate is sourced from PubChem (CID 138168490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).