[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C62H104O6 — CID 165308615

About [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165308615) has the molecular formula C62H104O6 and a molecular weight of 945.51 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165308615
• Molecular Formula: C62H104O6
• Molecular Weight: 945.51 g/mol
• Exact Mass: 944.78
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C62H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-26,28-29,31-32,35,41,44,50,53,59H,4-7,9-10,12-16,18-19,21,23-24,27,30,33-34,36-40,42-43,45-49,51-52,54-58H2,1-3H3/b11-8-,20-17-,25-22-,29-28-,32-31-,35-26-,44-41-,53-50-
• InChIKey: VHNKIIGMOQSLJD-HQPKYCFPSA-N
• XLogP: 18.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.51
LogP ≤ 5	18.93
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165308615) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is VHNKIIGMOQSLJD-HQPKYCFPSA-N. The full InChI is InChI=1S/C62H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-26,28-29,31-32,35,41,44,50,53,59H,4-7,9-10,12-16,18-19,21,23-24,27,30,33-34,36-40,42-43,45-49,51-52,54-58H2,1-3H3/b11-8-,20-17-,25-22-,29-28-,32-31-,35-26-,44-41-,53-50-.

What are the key properties of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 945.51 g/mol, XLogP of 18.93, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165308615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).