[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate

C58H106O6 — CID 165322658

About [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate (PubChem CID 165322658) has the molecular formula C58H106O6 and a molecular weight of 899.48 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate
• PubChem CID: 165322658
• Molecular Formula: C58H106O6
• Molecular Weight: 899.48 g/mol
• Exact Mass: 898.80
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h12,15,21,23-24,26,55H,4-11,13-14,16-20,22,25,27-54H2,1-3H3/b15-12-,24-21-,26-23-
• InChIKey: XLWZBNYVZRYJNJ-SDINABMPSA-N
• XLogP: 18.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.48
LogP ≤ 5	18.49
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 [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate (CID 165322658) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate?

The InChIKey is XLWZBNYVZRYJNJ-SDINABMPSA-N. The full InChI is InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h12,15,21,23-24,26,55H,4-11,13-14,16-20,22,25,27-54H2,1-3H3/b15-12-,24-21-,26-23-.

What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate?

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate has a molecular weight of 899.48 g/mol, XLogP of 18.49, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 165322658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).