[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate

C73H112O6 — CID 165327157

About [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate (PubChem CID 165327157) has the molecular formula C73H112O6 and a molecular weight of 1085.69 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate
• PubChem CID: 165327157
• Molecular Formula: C73H112O6
• Molecular Weight: 1085.69 g/mol
• Exact Mass: 1084.85
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-45-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,30-31,33-34,36-37,39-40,42-45,52,55,61,64,70H,4-6,8,11,13-15,22-24,29,32,35,38,41,46-51,53-54,56-60,62-63,65-69H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,37-36-,40-39-,43-42-,44-26-,45-27-,55-52-,64-61-
• InChIKey: YDRZCAVTWILBGJ-MASQAHCJSA-N
• XLogP: 21.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.69
LogP ≤ 5	21.65
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 [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate (CID 165327157) is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

The canonical SMILES for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

The InChIKey is YDRZCAVTWILBGJ-MASQAHCJSA-N. The full InChI is InChI=1S/C73H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-45-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,30-31,33-34,36-37,39-40,42-45,52,55,61,64,70H,4-6,8,11,13-15,22-24,29,32,35,38,41,46-51,53-54,56-60,62-63,65-69H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,37-36-,40-39-,43-42-,44-26-,45-27-,55-52-,64-61-.

What are the key properties of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate has a molecular weight of 1085.69 g/mol, XLogP of 21.65, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate is sourced from PubChem (CID 165327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).