[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C63H120O5 — CID 131764985

About [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131764985) has the molecular formula C63H120O5 and a molecular weight of 957.65 g/mol. Its IUPAC name is [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131764985
• Molecular Formula: C63H120O5
• Molecular Weight: 957.65 g/mol
• Exact Mass: 956.91
• IUPAC Name: [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,61H,4-15,17-18,20-24,26-27,29-60H2,1-3H3/b19-16-,28-25-/t61-/m1/s1
• InChIKey: NOYWGHLJUCUPFJ-MBBOPVOTSA-N
• XLogP: 21.14
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 58
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.65
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 131764985) is [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is NOYWGHLJUCUPFJ-MBBOPVOTSA-N. The full InChI is InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,61H,4-15,17-18,20-24,26-27,29-60H2,1-3H3/b19-16-,28-25-/t61-/m1/s1.

What are the key properties of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 957.65 g/mol, XLogP of 21.14, 58 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131764985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).