[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate

C50H86O5 — CID 138167439

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate (PubChem CID 138167439) has the molecular formula C50H86O5 and a molecular weight of 767.23 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate
• PubChem CID: 138167439
• Molecular Formula: C50H86O5
• Molecular Weight: 767.23 g/mol
• Exact Mass: 766.65
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(52)54-47-48(46-51)55-50(53)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,29,33,35,39,41,48,51H,3-5,7,9-11,13,15-17,19,21-25,27-28,30-32,34,36-38,40,42-47H2,1-2H3/b8-6-,14-12-,20-18-,29-26-,35-33-,41-39-
• InChIKey: HEGSYWSVHKXREY-QFLVRXTDSA-N
• XLogP: 14.90
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.23
LogP ≤ 5	14.90
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 [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate (CID 138167439) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate?

The InChIKey is HEGSYWSVHKXREY-QFLVRXTDSA-N. The full InChI is InChI=1S/C50H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(52)54-47-48(46-51)55-50(53)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,29,33,35,39,41,48,51H,3-5,7,9-11,13,15-17,19,21-25,27-28,30-32,34,36-38,40,42-47H2,1-2H3/b8-6-,14-12-,20-18-,29-26-,35-33-,41-39-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate has a molecular weight of 767.23 g/mol, XLogP of 14.90, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] pentacosanoate is sourced from PubChem (CID 138167439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).