[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C62H102O6 — CID 165214106

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165214106) has the molecular formula C62H102O6 and a molecular weight of 943.49 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165214106
• Molecular Formula: C62H102O6
• Molecular Weight: 943.49 g/mol
• Exact Mass: 942.77
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,15-20,24-29,31,33,37,40,59H,4-6,8-9,11-14,21-23,30,32,34-36,38-39,41-58H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,33-31-,40-37-
• InChIKey: GDBWYCKYJMECRH-CKZYJTOKSA-N
• XLogP: 18.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.49
LogP ≤ 5	18.70
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)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165214106) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is GDBWYCKYJMECRH-CKZYJTOKSA-N. The full InChI is InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,15-20,24-29,31,33,37,40,59H,4-6,8-9,11-14,21-23,30,32,34-36,38-39,41-58H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,33-31-,40-37-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 943.49 g/mol, XLogP of 18.70, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165214106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).