[3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate

C70H132O6 — CID 165293067

About [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate

[3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate (PubChem CID 165293067) has the molecular formula C70H132O6 and a molecular weight of 1069.82 g/mol. Its IUPAC name is [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate
• PubChem CID: 165293067
• Molecular Formula: C70H132O6
• Molecular Weight: 1069.82 g/mol
• Exact Mass: 1069.00
• IUPAC Name: [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C70H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,31,33,41,67H,4-26,28-30,32,34-40,42-66H2,1-3H3/b33-31-,41-27-
• InChIKey: SEEPFANDGASKBK-MPDKTWJFSA-N
• XLogP: 23.39
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.82
LogP ≤ 5	23.39
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)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate?

The IUPAC name of [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate (CID 165293067) is [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate.

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

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

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

The InChIKey is SEEPFANDGASKBK-MPDKTWJFSA-N. The full InChI is InChI=1S/C70H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,31,33,41,67H,4-26,28-30,32,34-40,42-66H2,1-3H3/b33-31-,41-27-.

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

[3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate has a molecular weight of 1069.82 g/mol, XLogP of 23.39, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 165293067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).