[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate

C54H98O6 — CID 138295006

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 138295006) has the molecular formula C54H98O6 and a molecular weight of 843.37 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 138295006
• Molecular Formula: C54H98O6
• Molecular Weight: 843.37 g/mol
• Exact Mass: 842.74
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,26-29,51H,4-14,16-17,19-25,30-50H2,1-3H3/b18-15-,28-26-,29-27-
• InChIKey: XDUCMROCLGBNGL-CEVNBBRTSA-N
• XLogP: 16.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.37
LogP ≤ 5	16.93
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)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 138295006) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate is CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is XDUCMROCLGBNGL-CEVNBBRTSA-N. The full InChI is InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,26-29,51H,4-14,16-17,19-25,30-50H2,1-3H3/b18-15-,28-26-,29-27-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 843.37 g/mol, XLogP of 16.93, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138295006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).