[3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate

C63H108O6 — CID 165325701

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165325701) has the molecular formula C63H108O6 and a molecular weight of 961.55 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 165325701
• Molecular Formula: C63H108O6
• Molecular Weight: 961.55 g/mol
• Exact Mass: 960.81
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,28-29,35,42,45,51,54,60H,4-7,9-10,12-16,18-19,22-23,25,27,30-34,36-41,43-44,46-50,52-53,55-59H2,1-3H3/b11-8-,20-17-,24-21-,29-28-,35-26-,45-42-,54-51-
• InChIKey: XYBVPCTTZXWRPR-GCOPVKAGSA-N
• XLogP: 19.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.55
LogP ≤ 5	19.54
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-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate (CID 165325701) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate.

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

The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is XYBVPCTTZXWRPR-GCOPVKAGSA-N. The full InChI is InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,28-29,35,42,45,51,54,60H,4-7,9-10,12-16,18-19,22-23,25,27,30-34,36-41,43-44,46-50,52-53,55-59H2,1-3H3/b11-8-,20-17-,24-21-,29-28-,35-26-,45-42-,54-51-.

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

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 961.55 g/mol, XLogP of 19.54, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165325701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).