[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C54H80O6 — CID 138209405

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138209405) has the molecular formula C54H80O6 and a molecular weight of 825.23 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138209405
• Molecular Formula: C54H80O6
• Molecular Weight: 825.23 g/mol
• Exact Mass: 824.60
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/C=C/C=C\C=C/C=C\C=C/CC)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C54H80O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-33,36,39,51H,4-6,9,12,15,18,21,34-35,37-38,40-50H2,1-3H3/b10-7-,11-8-,16-13-,17-14-,22-19-,23-20-,25-24-,27-26+,29-28-,32-31-,33-30-,39-36-
• InChIKey: MELQUEZOFGZYBV-DGBDSMPGSA-N
• XLogP: 14.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.23
LogP ≤ 5	14.91
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138209405) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/C=C/C=C\C=C/C=C\C=C/CC)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is MELQUEZOFGZYBV-DGBDSMPGSA-N. The full InChI is InChI=1S/C54H80O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-33,36,39,51H,4-6,9,12,15,18,21,34-35,37-38,40-50H2,1-3H3/b10-7-,11-8-,16-13-,17-14-,22-19-,23-20-,25-24-,27-26+,29-28-,32-31-,33-30-,39-36-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 825.23 g/mol, XLogP of 14.91, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138209405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).