[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate

C61H104O6 — CID 131761275

About [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 131761275) has the molecular formula C61H104O6 and a molecular weight of 933.50 g/mol. Its IUPAC name is [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 131761275
• Molecular Formula: C61H104O6
• Molecular Weight: 933.50 g/mol
• Exact Mass: 932.78
• IUPAC Name: [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,34,37-38,41,43,46,58H,4-17,19-20,22-24,30-31,33,35-36,39-40,42,44-45,47-57H2,1-3H3/b21-18-,28-25-,29-26-,32-27-,37-34-,41-38-,46-43-/t58-/m1/s1
• InChIKey: PDMFSUNHSUXXPY-OEDNJVJISA-N
• XLogP: 18.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.50
LogP ≤ 5	18.76
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate (CID 131761275) is [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is PDMFSUNHSUXXPY-OEDNJVJISA-N. The full InChI is InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,34,37-38,41,43,46,58H,4-17,19-20,22-24,30-31,33,35-36,39-40,42,44-45,47-57H2,1-3H3/b21-18-,28-25-,29-26-,32-27-,37-34-,41-38-,46-43-/t58-/m1/s1.

What are the key properties of [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate?

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 933.50 g/mol, XLogP of 18.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 131761275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).