[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate

C69H130O6 — CID 165280388

About [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate

[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate (PubChem CID 165280388) has the molecular formula C69H130O6 and a molecular weight of 1055.79 g/mol. Its IUPAC name is [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
• PubChem CID: 165280388
• Molecular Formula: C69H130O6
• Molecular Weight: 1055.79 g/mol
• Exact Mass: 1054.99
• IUPAC Name: [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-37-38-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-43-41-39-36-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,30,32,66H,4-17,19-20,22-29,31,33-65H2,1-3H3/b21-18-,32-30-
• InChIKey: QGLYCGXXOLDUSH-KFYPDHFYSA-N
• XLogP: 23.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.79
LogP ≤ 5	23.00
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)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate (CID 165280388) is [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

The InChIKey is QGLYCGXXOLDUSH-KFYPDHFYSA-N. The full InChI is InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-37-38-40-42-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-43-41-39-36-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,30,32,66H,4-17,19-20,22-29,31,33-65H2,1-3H3/b21-18-,32-30-.

What are the key properties of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate?

[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate has a molecular weight of 1055.79 g/mol, XLogP of 23.00, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165280388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).