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

C72H130O6 — CID 165231502

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

[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate (PubChem CID 165231502) has the molecular formula C72H130O6 and a molecular weight of 1091.83 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
• PubChem CID: 165231502
• Molecular Formula: C72H130O6
• Molecular Weight: 1091.83 g/mol
• Exact Mass: 1090.99
• IUPAC Name: [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H130O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-71(74)77-68-69(78-72(75)66-63-60-57-54-51-48-44-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,44,51,54,60,63,69H,4-8,10-11,13-17,19-20,22-26,28-43,45-50,52-53,55-59,61-62,64-68H2,1-3H3/b12-9-,21-18-,44-27-,54-51-,63-60-
• InChIKey: IULHCYCMFIJOOY-KDIXEYHKSA-N
• XLogP: 23.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.83
LogP ≤ 5	23.50
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-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate?

The IUPAC name of [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate (CID 165231502) is [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate.

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

The canonical SMILES for [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is IULHCYCMFIJOOY-KDIXEYHKSA-N. The full InChI is InChI=1S/C72H130O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-71(74)77-68-69(78-72(75)66-63-60-57-54-51-48-44-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,44,51,54,60,63,69H,4-8,10-11,13-17,19-20,22-26,28-43,45-50,52-53,55-59,61-62,64-68H2,1-3H3/b12-9-,21-18-,44-27-,54-51-,63-60-.

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

[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate has a molecular weight of 1091.83 g/mol, XLogP of 23.50, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate is sourced from PubChem (CID 165231502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).