[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate

C67H116O6 — CID 138119228

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138119228) has the molecular formula C67H116O6 and a molecular weight of 1017.66 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138119228
• Molecular Formula: C67H116O6
• Molecular Weight: 1017.66 g/mol
• Exact Mass: 1016.88
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h12,15,18,21,24,27,30-31,33-36,38,40,64H,4-11,13-14,16-17,19-20,22-23,25-26,28-29,32,37,39,41-63H2,1-3H3/b15-12-,21-18-,27-24-,33-30-,34-31-,38-35-,40-36-
• InChIKey: AKRWQLBDFUXCAU-GLNJCOOYSA-N
• XLogP: 21.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.66
LogP ≤ 5	21.10
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)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138119228) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is AKRWQLBDFUXCAU-GLNJCOOYSA-N. The full InChI is InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h12,15,18,21,24,27,30-31,33-36,38,40,64H,4-11,13-14,16-17,19-20,22-23,25-26,28-29,32,37,39,41-63H2,1-3H3/b15-12-,21-18-,27-24-,33-30-,34-31-,38-35-,40-36-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 1017.66 g/mol, XLogP of 21.10, 56 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)-henicos-9-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138119228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).