[(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C61H108O5 — CID 131756451

About [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131756451) has the molecular formula C61H108O5 and a molecular weight of 921.53 g/mol. Its IUPAC name is [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 131756451
• Molecular Formula: C61H108O5
• Molecular Weight: 921.53 g/mol
• Exact Mass: 920.82
• IUPAC Name: [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,31-32,37,40,46,49,59H,4-6,8-9,11-15,17-18,20-24,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,19-16-,28-25-,32-31-,40-37-,49-46-/t59-/m1/s1
• InChIKey: DLGFSYUJLRYWPP-RKXSATFDSA-N
• XLogP: 19.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.53
LogP ≤ 5	19.46
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-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131756451) is [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DLGFSYUJLRYWPP-RKXSATFDSA-N. The full InChI is InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,31-32,37,40,46,49,59H,4-6,8-9,11-15,17-18,20-24,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,19-16-,28-25-,32-31-,40-37-,49-46-/t59-/m1/s1.

What are the key properties of [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 921.53 g/mol, XLogP of 19.46, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131756451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).