[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate

C60H104O6 — CID 138118706

About [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate

[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138118706) has the molecular formula C60H104O6 and a molecular weight of 921.49 g/mol. Its IUPAC name is [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138118706
• Molecular Formula: C60H104O6
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.78
• IUPAC Name: [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,23-26,57H,4-6,8-9,11-14,21-22,27-56H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,25-23-,26-24-
• InChIKey: AJDTXENHGRGIDU-DYGPMNGFSA-N
• XLogP: 18.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.49
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate (CID 138118706) is [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is AJDTXENHGRGIDU-DYGPMNGFSA-N. The full InChI is InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,23-26,57H,4-6,8-9,11-14,21-22,27-56H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,25-23-,26-24-.

What are the key properties of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 921.49 g/mol, XLogP of 18.60, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138118706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).