[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate

C69H126O6 — CID 165252005

About [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165252005) has the molecular formula C69H126O6 and a molecular weight of 1051.76 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 165252005
• Molecular Formula: C69H126O6
• Molecular Weight: 1051.76 g/mol
• Exact Mass: 1050.96
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,32,40,66H,4-17,19-20,22-25,28,31,33-39,41-65H2,1-3H3/b21-18-,29-26-,32-30-,40-27-
• InChIKey: LXOCOTWKZHXDQN-CWXZDRAKSA-N
• XLogP: 22.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.76
LogP ≤ 5	22.55
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-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate (CID 165252005) is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is LXOCOTWKZHXDQN-CWXZDRAKSA-N. The full InChI is InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,32,40,66H,4-17,19-20,22-25,28,31,33-39,41-65H2,1-3H3/b21-18-,29-26-,32-30-,40-27-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 1051.76 g/mol, XLogP of 22.55, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165252005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).