[(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate

C65H118O5 — CID 131765500

About [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate

[(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate (PubChem CID 131765500) has the molecular formula C65H118O5 and a molecular weight of 979.65 g/mol. Its IUPAC name is [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
• PubChem CID: 131765500
• Molecular Formula: C65H118O5
• Molecular Weight: 979.65 g/mol
• Exact Mass: 978.90
• IUPAC Name: [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H118O5/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/h16,19,25,28,33,35,40,43,49,52,63H,4-15,17-18,20-24,26-27,29-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b19-16-,28-25-,35-33-,43-40-,52-49-/t63-/m1/s1
• InChIKey: HXUXRTFGEWNKSN-WGTCUCJGSA-N
• XLogP: 21.24
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 57
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.65
LogP ≤ 5	21.24
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)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate (CID 131765500) is [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate?

The InChIKey is HXUXRTFGEWNKSN-WGTCUCJGSA-N. The full InChI is InChI=1S/C65H118O5/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/h16,19,25,28,33,35,40,43,49,52,63H,4-15,17-18,20-24,26-27,29-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b19-16-,28-25-,35-33-,43-40-,52-49-/t63-/m1/s1.

What are the key properties of [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate?

[(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate has a molecular weight of 979.65 g/mol, XLogP of 21.24, 57 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] docosanoate is sourced from PubChem (CID 131765500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).