[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C54H88O6 — CID 138242740

About [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138242740) has the molecular formula C54H88O6 and a molecular weight of 833.29 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138242740
• Molecular Formula: C54H88O6
• Molecular Weight: 833.29 g/mol
• Exact Mass: 832.66
• IUPAC Name: [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-26,30,32,38,41,51H,4-6,8,11,13-14,17,20,22-23,27-29,31,33-37,39-40,42-50H2,1-3H3/b10-7-,12-9-,18-15-,19-16-,24-21-,26-25-,32-30-,41-38-
• InChIKey: QDXSEPZCBRHPHL-UPPGTYIRSA-N
• XLogP: 15.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.29
LogP ≤ 5	15.81
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 [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138242740) is [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is QDXSEPZCBRHPHL-UPPGTYIRSA-N. The full InChI is InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-26,30,32,38,41,51H,4-6,8,11,13-14,17,20,22-23,27-29,31,33-37,39-40,42-50H2,1-3H3/b10-7-,12-9-,18-15-,19-16-,24-21-,26-25-,32-30-,41-38-.

What are the key properties of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 833.29 g/mol, XLogP of 15.81, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138242740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).