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

C71H134O6 — CID 165337071

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

[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate (PubChem CID 165337071) has the molecular formula C71H134O6 and a molecular weight of 1083.85 g/mol. Its IUPAC name is [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate
• PubChem CID: 165337071
• Molecular Formula: C71H134O6
• Molecular Weight: 1083.85 g/mol
• Exact Mass: 1083.02
• IUPAC Name: [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-39-40-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-43-41-38-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,30,32,68H,4-17,19-20,22-29,31,33-67H2,1-3H3/b21-18-,32-30-
• InChIKey: ZRGJSHODEWTWJB-KFYPDHFYSA-N
• XLogP: 23.78
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.85
LogP ≤ 5	23.78
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] nonacosanoate?

The IUPAC name of [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate (CID 165337071) is [3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate.

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

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

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

The InChIKey is ZRGJSHODEWTWJB-KFYPDHFYSA-N. The full InChI is InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-39-40-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-43-41-38-32-30-28-26-23-20-17-14-11-8-5-2/h18,21,30,32,68H,4-17,19-20,22-29,31,33-67H2,1-3H3/b21-18-,32-30-.

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

[3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] nonacosanoate has a molecular weight of 1083.85 g/mol, XLogP of 23.78, 65 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] nonacosanoate is sourced from PubChem (CID 165337071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).