[(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate

C47H80O5 — CID 162945281

About [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate

[(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate (PubChem CID 162945281) has the molecular formula C47H80O5 and a molecular weight of 725.15 g/mol. Its IUPAC name is [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate
• PubChem CID: 162945281
• Molecular Formula: C47H80O5
• Molecular Weight: 725.15 g/mol
• Exact Mass: 724.60
• IUPAC Name: [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3/t45-/m0/s1
• InChIKey: TWJYIHZPEYQMMG-GWHBCOKCSA-N
• XLogP: 13.73
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.15
LogP ≤ 5	13.73
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-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate?

The IUPAC name of [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate (CID 162945281) is [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate.

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

The canonical SMILES for [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is TWJYIHZPEYQMMG-GWHBCOKCSA-N. The full InChI is InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3/t45-/m0/s1.

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

[(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate has a molecular weight of 725.15 g/mol, XLogP of 13.73, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-docosa-4,7,10,13,16,19-hexaenoyloxy-3-hydroxypropan-2-yl] docosanoate is sourced from PubChem (CID 162945281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).