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

C71H128O6 — CID 165276168

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

[2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate (PubChem CID 165276168) has the molecular formula C71H128O6 and a molecular weight of 1077.80 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate
• PubChem CID: 165276168
• Molecular Formula: C71H128O6
• Molecular Weight: 1077.80 g/mol
• Exact Mass: 1076.97
• IUPAC Name: [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,42,48,51,57,60,68H,4-8,10-11,13-17,19-20,22-26,28-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b12-9-,21-18-,42-27-,51-48-,60-57-
• InChIKey: PPYGUMRYOACDGC-LZSVOHKESA-N
• XLogP: 23.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.80
LogP ≤ 5	23.11
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-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate?

The IUPAC name of [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate (CID 165276168) is [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate.

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

The canonical SMILES for [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is PPYGUMRYOACDGC-LZSVOHKESA-N. The full InChI is InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,42,48,51,57,60,68H,4-8,10-11,13-17,19-20,22-26,28-41,43-47,49-50,52-56,58-59,61-67H2,1-3H3/b12-9-,21-18-,42-27-,51-48-,60-57-.

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

[2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate has a molecular weight of 1077.80 g/mol, XLogP of 23.11, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).