[3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate

C59H104O6 — CID 138188218

About [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate

[3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate (PubChem CID 138188218) has the molecular formula C59H104O6 and a molecular weight of 909.47 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate
• PubChem CID: 138188218
• Molecular Formula: C59H104O6
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.78
• IUPAC Name: [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,44,47,56H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-43,45-46,48-55H2,1-3H3/b11-8-,20-17-,29-26-,38-35-,47-44-
• InChIKey: JQTWBLPCVPOMPI-UTTFEHMVSA-N
• XLogP: 18.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	18.43
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 [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate (CID 138188218) is [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate?

The InChIKey is JQTWBLPCVPOMPI-UTTFEHMVSA-N. The full InChI is InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,44,47,56H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-43,45-46,48-55H2,1-3H3/b11-8-,20-17-,29-26-,38-35-,47-44-.

What are the key properties of [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate?

[3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate has a molecular weight of 909.47 g/mol, XLogP of 18.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138188218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).