[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate

C61H114O6 — CID 132974969

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate (PubChem CID 132974969) has the molecular formula C61H114O6 and a molecular weight of 943.58 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
• PubChem CID: 132974969
• Molecular Formula: C61H114O6
• Molecular Weight: 943.58 g/mol
• Exact Mass: 942.86
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,58H,4-20,22-23,25,27,29-57H2,1-3H3/b24-21-,28-26-
• InChIKey: PKPAOZPHGVIQGC-AWOVZMASSA-N
• XLogP: 19.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.58
LogP ≤ 5	19.88
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)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate (CID 132974969) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate?

The InChIKey is PKPAOZPHGVIQGC-AWOVZMASSA-N. The full InChI is InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,58H,4-20,22-23,25,27,29-57H2,1-3H3/b24-21-,28-26-.

What are the key properties of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate?

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate has a molecular weight of 943.58 g/mol, XLogP of 19.88, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 132974969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).