[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

C75H124O6 — CID 165288725

About [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (PubChem CID 165288725) has the molecular formula C75H124O6 and a molecular weight of 1121.81 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• PubChem CID: 165288725
• Molecular Formula: C75H124O6
• Molecular Weight: 1121.81 g/mol
• Exact Mass: 1120.94
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,31-32,34-35,46,52,55,61,64,72H,4-6,8,11,13-15,17,20,22-24,30,33,36-45,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,32-31-,35-34-,46-27-,55-52-,64-61-
• InChIKey: RNBTYKCVZSPHEW-ADKRREFSSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.81
LogP ≤ 5	23.33
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 [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (CID 165288725) is [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The InChIKey is RNBTYKCVZSPHEW-ADKRREFSSA-N. The full InChI is InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,31-32,34-35,46,52,55,61,64,72H,4-6,8,11,13-15,17,20,22-24,30,33,36-45,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,32-31-,35-34-,46-27-,55-52-,64-61-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate has a molecular weight of 1121.81 g/mol, XLogP of 23.33, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is sourced from PubChem (CID 165288725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).