[2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C53H86O6 — CID 138314782

About [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138314782) has the molecular formula C53H86O6 and a molecular weight of 819.27 g/mol. Its IUPAC name is [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138314782
• Molecular Formula: C53H86O6
• Molecular Weight: 819.27 g/mol
• Exact Mass: 818.64
• IUPAC Name: [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,24-28,33,36,50H,4-8,11,14-15,17,20,23,29-32,34-35,37-49H2,1-3H3/b12-9-,13-10-,19-16-,21-18-,24-22-,26-25-,28-27-,36-33-
• InChIKey: ZNCWXGXYUDOAFS-VAEHFFKPSA-N
• XLogP: 15.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.27
LogP ≤ 5	15.42
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-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138314782) is [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is ZNCWXGXYUDOAFS-VAEHFFKPSA-N. The full InChI is InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,24-28,33,36,50H,4-8,11,14-15,17,20,23,29-32,34-35,37-49H2,1-3H3/b12-9-,13-10-,19-16-,21-18-,24-22-,26-25-,28-27-,36-33-.

What are the key properties of [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 819.27 g/mol, XLogP of 15.42, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-pentadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138314782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).