[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate

C50H88O6 — CID 138284821

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138284821) has the molecular formula C50H88O6 and a molecular weight of 785.25 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138284821
• Molecular Formula: C50H88O6
• Molecular Weight: 785.25 g/mol
• Exact Mass: 784.66
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-20-17-14-11-8-5-2/h14-15,17-18,20,23-24,28,47H,4-13,16,19,21-22,25-27,29-46H2,1-3H3/b17-14-,18-15-,24-23-,28-20-
• InChIKey: VXUJFHFEYHDZAS-MCGLVKKZSA-N
• XLogP: 15.14
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.25
LogP ≤ 5	15.14
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 138284821) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate is CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is VXUJFHFEYHDZAS-MCGLVKKZSA-N. The full InChI is InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-20-17-14-11-8-5-2/h14-15,17-18,20,23-24,28,47H,4-13,16,19,21-22,25-27,29-46H2,1-3H3/b17-14-,18-15-,24-23-,28-20-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 785.25 g/mol, XLogP of 15.14, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).