[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate

C49H93O8P — CID 131822186

About [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate (PubChem CID 131822186) has the molecular formula C49H93O8P and a molecular weight of 841.25 g/mol. Its IUPAC name is [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• PubChem CID: 131822186
• Molecular Formula: C49H93O8P
• Molecular Weight: 841.25 g/mol
• Exact Mass: 840.66
• IUPAC Name: [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C49H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47H,3-11,13,15-17,19,21-46H2,1-2H3,(H2,52,53,54)/b14-12-,20-18-/t47-/m1/s1
• InChIKey: DOUIMZPEKJAZLO-YVQAKMNISA-N
• XLogP: 15.53
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.25
LogP ≤ 5	15.53
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 [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The IUPAC name of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate (CID 131822186) is [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

What is the SMILES notation for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The canonical SMILES for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

The InChIKey is DOUIMZPEKJAZLO-YVQAKMNISA-N. The full InChI is InChI=1S/C49H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47H,3-11,13,15-17,19,21-46H2,1-2H3,(H2,52,53,54)/b14-12-,20-18-/t47-/m1/s1.

What are the key properties of [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate has a molecular weight of 841.25 g/mol, XLogP of 15.53, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] tetracosanoate is sourced from PubChem (CID 131822186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).