[2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate

C67H126O6 — CID 165322913

About [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate

[2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 165322913) has the molecular formula C67H126O6 and a molecular weight of 1027.74 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 165322913
• Molecular Formula: C67H126O6
• Molecular Weight: 1027.74 g/mol
• Exact Mass: 1026.96
• IUPAC Name: [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,30,32,38,64H,4-26,28-29,31,33-37,39-63H2,1-3H3/b32-30-,38-27-
• InChIKey: XMXCOXAAQQTMHI-IQCYOCLXSA-N
• XLogP: 22.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.74
LogP ≤ 5	22.22
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-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate (CID 165322913) is [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is XMXCOXAAQQTMHI-IQCYOCLXSA-N. The full InChI is InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,30,32,38,64H,4-26,28-29,31,33-37,39-63H2,1-3H3/b32-30-,38-27-.

What are the key properties of [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

[2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 1027.74 g/mol, XLogP of 22.22, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165322913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).