[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C54H88O6 — CID 138266089

About [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138266089) has the molecular formula C54H88O6 and a molecular weight of 833.29 g/mol. Its IUPAC name is [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138266089
• Molecular Formula: C54H88O6
• Molecular Weight: 833.29 g/mol
• Exact Mass: 832.66
• IUPAC Name: [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h8,11,14,17,20,23-26,28-31,33,35,38,51H,4-7,9-10,12-13,15-16,18-19,21-22,27,32,34,36-37,39-50H2,1-3H3/b11-8-,17-14-,23-20-,26-24-,28-25-,30-29-,33-31-,38-35-
• InChIKey: SXYSMYCRDFVNHH-BEHCRNLGSA-N
• XLogP: 15.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.29
LogP ≤ 5	15.81
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 [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138266089) is [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is SXYSMYCRDFVNHH-BEHCRNLGSA-N. The full InChI is InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h8,11,14,17,20,23-26,28-31,33,35,38,51H,4-7,9-10,12-13,15-16,18-19,21-22,27,32,34,36-37,39-50H2,1-3H3/b11-8-,17-14-,23-20-,26-24-,28-25-,30-29-,33-31-,38-35-.

What are the key properties of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 833.29 g/mol, XLogP of 15.81, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138266089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).