[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C63H116O5 — CID 131765254

About [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131765254) has the molecular formula C63H116O5 and a molecular weight of 953.62 g/mol. Its IUPAC name is [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131765254
• Molecular Formula: C63H116O5
• Molecular Weight: 953.62 g/mol
• Exact Mass: 952.88
• IUPAC Name: [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H116O5/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/h16,19,25,28,32,34,38,41,61H,4-15,17-18,20-24,26-27,29-31,33,35-37,39-40,42-60H2,1-3H3/b19-16-,28-25-,34-32-,41-38-/t61-/m1/s1
• InChIKey: KDPNULICSKUKOB-BYWAHYPJSA-N
• XLogP: 20.69
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.62
LogP ≤ 5	20.69
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] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131765254) is [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is KDPNULICSKUKOB-BYWAHYPJSA-N. The full InChI is InChI=1S/C63H116O5/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/h16,19,25,28,32,34,38,41,61H,4-15,17-18,20-24,26-27,29-31,33,35-37,39-40,42-60H2,1-3H3/b19-16-,28-25-,34-32-,41-38-/t61-/m1/s1.

What are the key properties of [(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 953.62 g/mol, XLogP of 20.69, 56 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] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131765254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).