[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

C45H76O5 — CID 162807218

About [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 162807218) has the molecular formula C45H76O5 and a molecular weight of 697.10 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 162807218
• Molecular Formula: C45H76O5
• Molecular Weight: 697.10 g/mol
• Exact Mass: 696.57
• IUPAC Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3/t43-/m0/s1
• InChIKey: WKXRCUYDMVQYFL-QLKFWGTOSA-N
• XLogP: 12.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.10
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	1
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 [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (CID 162807218) is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is WKXRCUYDMVQYFL-QLKFWGTOSA-N. The full InChI is InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3/t43-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 697.10 g/mol, XLogP of 12.95, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 162807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).