[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

C73H134O6 — CID 165215324

About [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (PubChem CID 165215324) has the molecular formula C73H134O6 and a molecular weight of 1107.87 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• PubChem CID: 165215324
• Molecular Formula: C73H134O6
• Molecular Weight: 1107.87 g/mol
• Exact Mass: 1107.02
• IUPAC Name: [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-45-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-26-23-20-17-14-11-8-5-2/h22,25,27,29-30,32-33,45,70H,4-21,23-24,26,28,31,34-44,46-69H2,1-3H3/b25-22-,30-29-,33-32-,45-27-
• InChIKey: GICQYGXLMNNUFH-YUABGXGASA-N
• XLogP: 24.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.87
LogP ≤ 5	24.11
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-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The IUPAC name of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (CID 165215324) is [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The InChIKey is GICQYGXLMNNUFH-YUABGXGASA-N. The full InChI is InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-45-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-26-23-20-17-14-11-8-5-2/h22,25,27,29-30,32-33,45,70H,4-21,23-24,26,28,31,34-44,46-69H2,1-3H3/b25-22-,30-29-,33-32-,45-27-.

What are the key properties of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate has a molecular weight of 1107.87 g/mol, XLogP of 24.11, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is sourced from PubChem (CID 165215324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).