[2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

C75H138O6 — CID 165225469

About [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

[2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (PubChem CID 165225469) has the molecular formula C75H138O6 and a molecular weight of 1135.92 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• PubChem CID: 165225469
• Molecular Formula: C75H138O6
• Molecular Weight: 1135.92 g/mol
• Exact Mass: 1135.05
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C75H138O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-31-29-26-23-20-17-14-11-8-5-2/h22,25,29-32,34-35,72H,4-21,23-24,26-28,33,36-71H2,1-3H3/b25-22-,31-29-,32-30-,35-34-
• InChIKey: HWIFIUAZAGHZHK-ZAKYCNFQSA-N
• XLogP: 24.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.92
LogP ≤ 5	24.89
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)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (CID 165225469) is [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The InChIKey is HWIFIUAZAGHZHK-ZAKYCNFQSA-N. The full InChI is InChI=1S/C75H138O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-31-29-26-23-20-17-14-11-8-5-2/h22,25,29-32,34-35,72H,4-21,23-24,26-28,33,36-71H2,1-3H3/b25-22-,31-29-,32-30-,35-34-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate has a molecular weight of 1135.92 g/mol, XLogP of 24.89, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-heptadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is sourced from PubChem (CID 165225469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).