[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate

C66H116O6 — CID 165193269

About [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165193269) has the molecular formula C66H116O6 and a molecular weight of 1005.65 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165193269
• Molecular Formula: C66H116O6
• Molecular Weight: 1005.65 g/mol
• Exact Mass: 1004.88
• IUPAC Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,38,45,48,54,57,63H,4-7,9-10,12-16,18-19,21-25,27-28,31-37,39-44,46-47,49-53,55-56,58-62H2,1-3H3/b11-8-,20-17-,30-29-,38-26-,48-45-,57-54-
• InChIKey: BYDUMRGEAQMCBO-BLNQLSKQSA-N
• XLogP: 20.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.65
LogP ≤ 5	20.94
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] (Z)-octacos-17-enoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165193269) is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is BYDUMRGEAQMCBO-BLNQLSKQSA-N. The full InChI is InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,38,45,48,54,57,63H,4-7,9-10,12-16,18-19,21-25,27-28,31-37,39-44,46-47,49-53,55-56,58-62H2,1-3H3/b11-8-,20-17-,30-29-,38-26-,48-45-,57-54-.

What are the key properties of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1005.65 g/mol, XLogP of 20.94, 56 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] (Z)-octacos-17-enoate is sourced from PubChem (CID 165193269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).