[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate

C59H106O6 — CID 165218282

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate (PubChem CID 165218282) has the molecular formula C59H106O6 and a molecular weight of 911.49 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate
• PubChem CID: 165218282
• Molecular Formula: C59H106O6
• Molecular Weight: 911.49 g/mol
• Exact Mass: 910.80
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h20-21,23-24,27-29,31,56H,4-19,22,25-26,30,32-55H2,1-3H3/b23-20-,24-21-,29-27-,31-28-
• InChIKey: GTRXHJOUCCULKD-UJFWDDFSSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.49
LogP ≤ 5	18.65
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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate (CID 165218282) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

The InChIKey is GTRXHJOUCCULKD-UJFWDDFSSA-N. The full InChI is InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h20-21,23-24,27-29,31,56H,4-19,22,25-26,30,32-55H2,1-3H3/b23-20-,24-21-,29-27-,31-28-.

What are the key properties of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate?

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate has a molecular weight of 911.49 g/mol, XLogP of 18.65, 51 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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-henicos-11-enoate is sourced from PubChem (CID 165218282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).