[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate

C67H122O6 — CID 165188178

About [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165188178) has the molecular formula C67H122O6 and a molecular weight of 1023.71 g/mol. Its IUPAC name is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 165188178
• Molecular Formula: C67H122O6
• Molecular Weight: 1023.71 g/mol
• Exact Mass: 1022.92
• IUPAC Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29-31,38,64H,4-16,18-19,21-25,28,32-37,39-63H2,1-3H3/b20-17-,29-26-,31-30-,38-27-
• InChIKey: BDRZLYILMFRQLC-BGNVPURGSA-N
• XLogP: 21.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.71
LogP ≤ 5	21.77
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 [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate (CID 165188178) is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is BDRZLYILMFRQLC-BGNVPURGSA-N. The full InChI is InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29-31,38,64H,4-16,18-19,21-25,28,32-37,39-63H2,1-3H3/b20-17-,29-26-,31-30-,38-27-.

What are the key properties of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate?

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 1023.71 g/mol, XLogP of 21.77, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165188178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).