[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C64H108O6 — CID 138250865

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138250865) has the molecular formula C64H108O6 and a molecular weight of 973.56 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138250865
• Molecular Formula: C64H108O6
• Molecular Weight: 973.56 g/mol
• Exact Mass: 972.81
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C64H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h11,14,16-17,19-26,29,31,33,37,61H,4-10,12-13,15,18,27-28,30,32,34-36,38-60H2,1-3H3/b14-11-,19-16-,20-17-,24-21-,25-22-,26-23-,31-29-,37-33-
• InChIKey: RDJOWCMVYRNOKD-ORJLZCFASA-N
• XLogP: 19.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.56
LogP ≤ 5	19.71
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138250865) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is RDJOWCMVYRNOKD-ORJLZCFASA-N. The full InChI is InChI=1S/C64H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h11,14,16-17,19-26,29,31,33,37,61H,4-10,12-13,15,18,27-28,30,32,34-36,38-60H2,1-3H3/b14-11-,19-16-,20-17-,24-21-,25-22-,26-23-,31-29-,37-33-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 973.56 g/mol, XLogP of 19.71, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138250865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).