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

C66H114O6 — CID 165184088

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

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate (PubChem CID 165184088) has the molecular formula C66H114O6 and a molecular weight of 1003.63 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate
• PubChem CID: 165184088
• Molecular Formula: C66H114O6
• Molecular Weight: 1003.63 g/mol
• Exact Mass: 1002.86
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-56-59-65(68)71-62-63(72-66(69)60-57-54-51-48-45-42-38-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,37-38,45,48,54,57,63H,4-8,10-11,13-16,19,22-25,28-36,39-44,46-47,49-53,55-56,58-62H2,1-3H3/b12-9-,20-17-,21-18-,37-26-,38-27-,48-45-,57-54-
• InChIKey: ANUHSFGEPKNSIF-QQSOJNCFSA-N
• XLogP: 20.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.63
LogP ≤ 5	20.71
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)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate (CID 165184088) is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate.

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

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

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

The InChIKey is ANUHSFGEPKNSIF-QQSOJNCFSA-N. The full InChI is InChI=1S/C66H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-56-59-65(68)71-62-63(72-66(69)60-57-54-51-48-45-42-38-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,37-38,45,48,54,57,63H,4-8,10-11,13-16,19,22-25,28-36,39-44,46-47,49-53,55-56,58-62H2,1-3H3/b12-9-,20-17-,21-18-,37-26-,38-27-,48-45-,57-54-.

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

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate has a molecular weight of 1003.63 g/mol, XLogP of 20.71, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165184088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).