[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate

C65H114O6 — CID 165309653

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate (PubChem CID 165309653) has the molecular formula C65H114O6 and a molecular weight of 991.62 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate
• PubChem CID: 165309653
• Molecular Formula: C65H114O6
• Molecular Weight: 991.62 g/mol
• Exact Mass: 990.86
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,37,44,47,62H,4-7,9-10,12-14,16,19,21-23,25,28-36,38-43,45-46,48-61H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,37-26-,47-44-
• InChIKey: VLQDVCKWOVYRQE-OESMSFQBSA-N
• XLogP: 20.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.62
LogP ≤ 5	20.55
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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate (CID 165309653) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate?

The InChIKey is VLQDVCKWOVYRQE-OESMSFQBSA-N. The full InChI is InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,37,44,47,62H,4-7,9-10,12-14,16,19,21-23,25,28-36,38-43,45-46,48-61H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,37-26-,47-44-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate has a molecular weight of 991.62 g/mol, XLogP of 20.55, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165309653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).