[2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C55H94O6 — CID 138126291

About [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138126291) has the molecular formula C55H94O6 and a molecular weight of 851.35 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138126291
• Molecular Formula: C55H94O6
• Molecular Weight: 851.35 g/mol
• Exact Mass: 850.71
• IUPAC Name: [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-25-23-20-17-14-11-8-5-2/h10,13,15-16,18-19,22,24,26-28,30,52H,4-9,11-12,14,17,20-21,23,25,29,31-51H2,1-3H3/b13-10-,18-15-,19-16-,24-22-,27-26-,30-28-
• InChIKey: BGSBZRDLTVIRKL-JFICMKEASA-N
• XLogP: 16.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.35
LogP ≤ 5	16.64
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138126291) is [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is BGSBZRDLTVIRKL-JFICMKEASA-N. The full InChI is InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-25-23-20-17-14-11-8-5-2/h10,13,15-16,18-19,22,24,26-28,30,52H,4-9,11-12,14,17,20-21,23,25,29,31-51H2,1-3H3/b13-10-,18-15-,19-16-,24-22-,27-26-,30-28-.

What are the key properties of [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 851.35 g/mol, XLogP of 16.64, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138126291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).