[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C65H114O5 — CID 131765192

About [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131765192) has the molecular formula C65H114O5 and a molecular weight of 975.62 g/mol. Its IUPAC name is [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131765192
• Molecular Formula: C65H114O5
• Molecular Weight: 975.62 g/mol
• Exact Mass: 974.87
• IUPAC Name: [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C65H114O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,34,36,41,44,63H,4-7,9-10,12-15,18,21-24,27,30-33,35,37-40,42-43,45-62H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,36-34-,44-41-/t63-/m1/s1
• InChIKey: NJXSGKNOYZZXBR-JBANNPETSA-N
• XLogP: 20.80
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.62
LogP ≤ 5	20.80
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 131765192) is [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is NJXSGKNOYZZXBR-JBANNPETSA-N. The full InChI is InChI=1S/C65H114O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,34,36,41,44,63H,4-7,9-10,12-15,18,21-24,27,30-33,35,37-40,42-43,45-62H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,36-34-,44-41-/t63-/m1/s1.

What are the key properties of [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 975.62 g/mol, XLogP of 20.80, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131765192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).