[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate

C56H102O6 — CID 165273671

About [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate

[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 165273671) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 165273671
• Molecular Formula: C56H102O6
• Molecular Weight: 871.43 g/mol
• Exact Mass: 870.77
• IUPAC Name: [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-27,29,53H,4-17,19-20,22-24,28,30-52H2,1-3H3/b21-18-,27-25-,29-26-
• InChIKey: PFXOJDMLIINLRU-XKHSXACFSA-N
• XLogP: 17.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.43
LogP ≤ 5	17.71
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)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 165273671) is [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate.

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

The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

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

The InChIKey is PFXOJDMLIINLRU-XKHSXACFSA-N. The full InChI is InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-27,29,53H,4-17,19-20,22-24,28,30-52H2,1-3H3/b21-18-,27-25-,29-26-.

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

[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 871.43 g/mol, XLogP of 17.71, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 165273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).