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

C76H138O6 — CID 165338353

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

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate (PubChem CID 165338353) has the molecular formula C76H138O6 and a molecular weight of 1147.93 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate
• PubChem CID: 165338353
• Molecular Formula: C76H138O6
• Molecular Weight: 1147.93 g/mol
• Exact Mass: 1147.05
• IUPAC Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H138O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-48-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,48,55,58,64,67,73H,4-7,9-10,12-16,18-19,21-25,27-47,49-54,56-57,59-63,65-66,68-72H2,1-3H3/b11-8-,20-17-,48-26-,58-55-,67-64-
• InChIKey: ZWOPBAOTRODVOD-CNGFOSCASA-N
• XLogP: 25.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.93
LogP ≤ 5	25.06
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate (CID 165338353) is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate.

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

The canonical SMILES for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is ZWOPBAOTRODVOD-CNGFOSCASA-N. The full InChI is InChI=1S/C76H138O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-48-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,48,55,58,64,67,73H,4-7,9-10,12-16,18-19,21-25,27-47,49-54,56-57,59-63,65-66,68-72H2,1-3H3/b11-8-,20-17-,48-26-,58-55-,67-64-.

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

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate has a molecular weight of 1147.93 g/mol, XLogP of 25.06, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] octatriacontanoate is sourced from PubChem (CID 165338353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).