[2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate

C54H100O6 — CID 138262758

About [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate

[2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate (PubChem CID 138262758) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate
• PubChem CID: 138262758
• Molecular Formula: C54H100O6
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.75
• IUPAC Name: [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h15,18,20,23,51H,4-14,16-17,19,21-22,24-50H2,1-3H3/b18-15-,23-20-
• InChIKey: SNVWQQDTXUNPSN-XCUCQOFMSA-N
• XLogP: 17.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	17.15
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-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate?

The IUPAC name of [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate (CID 138262758) is [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate.

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

The canonical SMILES for [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

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

The InChIKey is SNVWQQDTXUNPSN-XCUCQOFMSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h15,18,20,23,51H,4-14,16-17,19,21-22,24-50H2,1-3H3/b18-15-,23-20-.

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

[2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 138262758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).