[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

C74H132O6 — CID 165280151

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (PubChem CID 165280151) has the molecular formula C74H132O6 and a molecular weight of 1117.86 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• PubChem CID: 165280151
• Molecular Formula: C74H132O6
• Molecular Weight: 1117.86 g/mol
• Exact Mass: 1117.00
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,28-31,33-34,71H,4-11,13-14,16-20,23,26-27,32,35-70H2,1-3H3/b15-12-,24-21-,25-22-,30-28-,31-29-,34-33-
• InChIKey: QFOWPGDMELGMLF-KDIZHWMGSA-N
• XLogP: 24.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.86
LogP ≤ 5	24.06
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (CID 165280151) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The InChIKey is QFOWPGDMELGMLF-KDIZHWMGSA-N. The full InChI is InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,28-31,33-34,71H,4-11,13-14,16-20,23,26-27,32,35-70H2,1-3H3/b15-12-,24-21-,25-22-,30-28-,31-29-,34-33-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate has a molecular weight of 1117.86 g/mol, XLogP of 24.06, 64 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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is sourced from PubChem (CID 165280151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).