[2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate

C67H120O6 — CID 165276177

About [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate

[2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate (PubChem CID 165276177) has the molecular formula C67H120O6 and a molecular weight of 1021.69 g/mol. Its IUPAC name is [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate
• PubChem CID: 165276177
• Molecular Formula: C67H120O6
• Molecular Weight: 1021.69 g/mol
• Exact Mass: 1020.91
• IUPAC Name: [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,38,44,47,53,56,64H,4-8,10-11,13-17,19-20,22-26,28-37,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b12-9-,21-18-,38-27-,47-44-,56-53-
• InChIKey: PPZKBFUSBWJLOG-WTWCGMEQSA-N
• XLogP: 21.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.69
LogP ≤ 5	21.55
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-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The IUPAC name of [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate (CID 165276177) is [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The InChIKey is PPZKBFUSBWJLOG-WTWCGMEQSA-N. The full InChI is InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,38,44,47,53,56,64H,4-8,10-11,13-17,19-20,22-26,28-37,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b12-9-,21-18-,38-27-,47-44-,56-53-.

What are the key properties of [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

[2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate has a molecular weight of 1021.69 g/mol, XLogP of 21.55, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nonadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165276177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).