[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate

C51H92O5 — CID 138153776

About [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate (PubChem CID 138153776) has the molecular formula C51H92O5 and a molecular weight of 785.29 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate
• PubChem CID: 138153776
• Molecular Formula: C51H92O5
• Molecular Weight: 785.29 g/mol
• Exact Mass: 784.69
• IUPAC Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,30,49,52H,3-5,7,9-11,13,15-17,19,21-26,28-29,31-48H2,1-2H3/b8-6-,14-12-,20-18-,30-27-
• InChIKey: FNLIZHPOPMCKNP-HBVGSBIWSA-N
• XLogP: 15.74
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.29
LogP ≤ 5	15.74
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate?

The IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate (CID 138153776) is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate?

The canonical SMILES for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate?

The InChIKey is FNLIZHPOPMCKNP-HBVGSBIWSA-N. The full InChI is InChI=1S/C51H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,30,49,52H,3-5,7,9-11,13,15-17,19,21-26,28-29,31-48H2,1-2H3/b8-6-,14-12-,20-18-,30-27-.

What are the key properties of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate?

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate has a molecular weight of 785.29 g/mol, XLogP of 15.74, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropyl] hexacosanoate is sourced from PubChem (CID 138153776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).