[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate

C69H124O6 — CID 165232658

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165232658) has the molecular formula C69H124O6 and a molecular weight of 1049.74 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165232658
• Molecular Formula: C69H124O6
• Molecular Weight: 1049.74 g/mol
• Exact Mass: 1048.94
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-41-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,28-29,41,66H,4-11,13-14,16,18-19,22-23,25,27,30-40,42-65H2,1-3H3/b15-12-,20-17-,24-21-,29-28-,41-26-
• InChIKey: IYVOMAUDWYJVDB-HABQMVSJSA-N
• XLogP: 22.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.74
LogP ≤ 5	22.33
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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate (CID 165232658) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is IYVOMAUDWYJVDB-HABQMVSJSA-N. The full InChI is InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-41-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,28-29,41,66H,4-11,13-14,16,18-19,22-23,25,27,30-40,42-65H2,1-3H3/b15-12-,20-17-,24-21-,29-28-,41-26-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1049.74 g/mol, XLogP of 22.33, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165232658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).