[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C52H88O6 — CID 164500293

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 164500293) has the molecular formula C52H88O6 and a molecular weight of 809.27 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 164500293
• Molecular Formula: C52H88O6
• Molecular Weight: 809.27 g/mol
• Exact Mass: 808.66
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-20,23-25,49H,4-6,8-9,13,17-18,21-22,26-48H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,25-24-
• InChIKey: ZFZHSTXTTBJFRF-IJGBYLACSA-N
• XLogP: 15.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.27
LogP ≤ 5	15.47
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 164500293) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is ZFZHSTXTTBJFRF-IJGBYLACSA-N. The full InChI is InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-20,23-25,49H,4-6,8-9,13,17-18,21-22,26-48H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,25-24-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 809.27 g/mol, XLogP of 15.47, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 164500293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).