[3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C61H100O6 — CID 138147948

About [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138147948) has the molecular formula C61H100O6 and a molecular weight of 929.46 g/mol. Its IUPAC name is [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138147948
• Molecular Formula: C61H100O6
• Molecular Weight: 929.46 g/mol
• Exact Mass: 928.75
• IUPAC Name: [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25-30,32-33,35,58H,4-8,11,14-15,17,20,23-24,31,34,36-57H2,1-3H3/b12-9-,13-10-,19-16-,21-18-,25-22-,29-26-,30-28-,33-32-,35-27-
• InChIKey: DVOUSRKZFNXMJI-HRXVKPFPSA-N
• XLogP: 18.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.46
LogP ≤ 5	18.31
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 [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138147948) is [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is DVOUSRKZFNXMJI-HRXVKPFPSA-N. The full InChI is InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25-30,32-33,35,58H,4-8,11,14-15,17,20,23-24,31,34,36-57H2,1-3H3/b12-9-,13-10-,19-16-,21-18-,25-22-,29-26-,30-28-,33-32-,35-27-.

What are the key properties of [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 929.46 g/mol, XLogP of 18.31, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138147948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).