[2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C63H106O6 — CID 138184378

About [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138184378) has the molecular formula C63H106O6 and a molecular weight of 959.53 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138184378
• Molecular Formula: C63H106O6
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.80
• IUPAC Name: [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27-28,30-31,33,35,37,40,46,49,60H,4-8,10-11,13-17,19-20,23-24,26,29,32,34,36,38-39,41-45,47-48,50-59H2,1-3H3/b12-9-,21-18-,25-22-,30-27-,31-28-,35-33-,40-37-,49-46-
• InChIKey: JETACOBYELWIDJ-PJPAUAAVSA-N
• XLogP: 19.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	19.32
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-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138184378) is [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is JETACOBYELWIDJ-PJPAUAAVSA-N. The full InChI is InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27-28,30-31,33,35,37,40,46,49,60H,4-8,10-11,13-17,19-20,23-24,26,29,32,34,36,38-39,41-45,47-48,50-59H2,1-3H3/b12-9-,21-18-,25-22-,30-27-,31-28-,35-33-,40-37-,49-46-.

What are the key properties of [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 959.53 g/mol, XLogP of 19.32, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138184378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).