[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C63H108O5 — CID 131766346

About [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 131766346) has the molecular formula C63H108O5 and a molecular weight of 945.55 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 131766346
• Molecular Formula: C63H108O5
• Molecular Weight: 945.55 g/mol
• Exact Mass: 944.82
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C63H108O5/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/h7,10,16,19,25-26,28-29,32,34,36,38-39,41,45,48,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,35,37,40,42-44,46-47,49-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,39-36-,41-38-,48-45-/t61-/m1/s1
• InChIKey: MRBYYUNTUNMTMA-BCTNUBGWSA-N
• XLogP: 19.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.55
LogP ≤ 5	19.79
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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 131766346) is [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is MRBYYUNTUNMTMA-BCTNUBGWSA-N. The full InChI is InChI=1S/C63H108O5/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/h7,10,16,19,25-26,28-29,32,34,36,38-39,41,45,48,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,35,37,40,42-44,46-47,49-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,39-36-,41-38-,48-45-/t61-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 945.55 g/mol, XLogP of 19.79, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 131766346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).