[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate

C69H130O6 — CID 165241185

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate (PubChem CID 165241185) has the molecular formula C69H130O6 and a molecular weight of 1055.79 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
• PubChem CID: 165241185
• Molecular Formula: C69H130O6
• Molecular Weight: 1055.79 g/mol
• Exact Mass: 1054.99
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-38-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-37-30-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,66H,4-20,22-23,25,27,29-65H2,1-3H3/b24-21-,28-26-
• InChIKey: KGJXLAKOLRVYJJ-AWOVZMASSA-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 [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate (CID 165241185) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate?

The InChIKey is KGJXLAKOLRVYJJ-AWOVZMASSA-N. The full InChI is InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-38-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-37-30-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,66H,4-20,22-23,25,27,29-65H2,1-3H3/b24-21-,28-26-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate 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 [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165241185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).