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

C73H130O6 — CID 165337327

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

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate (PubChem CID 165337327) has the molecular formula C73H130O6 and a molecular weight of 1103.84 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
• PubChem CID: 165337327
• Molecular Formula: C73H130O6
• Molecular Weight: 1103.84 g/mol
• Exact Mass: 1102.99
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(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)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-45-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,29,44-45,50,53,59,62,70H,4-8,10-11,13-17,19-20,22-26,28,30-43,46-49,51-52,54-58,60-61,63-69H2,1-3H3/b12-9-,21-18-,44-27-,45-29-,53-50-,62-59-
• InChIKey: ZSIPPRQMKSJWJQ-XEFLQVTHSA-N
• XLogP: 23.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.84
LogP ≤ 5	23.67
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-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate (CID 165337327) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate.

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

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(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)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

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

The InChIKey is ZSIPPRQMKSJWJQ-XEFLQVTHSA-N. The full InChI is InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-45-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,29,44-45,50,53,59,62,70H,4-8,10-11,13-17,19-20,22-26,28,30-43,46-49,51-52,54-58,60-61,63-69H2,1-3H3/b12-9-,21-18-,44-27-,45-29-,53-50-,62-59-.

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

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate has a molecular weight of 1103.84 g/mol, XLogP of 23.67, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate is sourced from PubChem (CID 165337327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).