[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C59H106O6 — CID 138193590

About [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138193590) has the molecular formula C59H106O6 and a molecular weight of 911.49 g/mol. Its IUPAC name is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138193590
• Molecular Formula: C59H106O6
• Molecular Weight: 911.49 g/mol
• Exact Mass: 910.80
• IUPAC Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h16,19,22,25,28,32,35,38,56H,4-15,17-18,20-21,23-24,26-27,29-31,33-34,36-37,39-55H2,1-3H3/b19-16-,25-22-,32-28-,38-35-
• InChIKey: KHKDTUBWKDPSHY-PXRQXIGUSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.49
LogP ≤ 5	18.65
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138193590) is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is KHKDTUBWKDPSHY-PXRQXIGUSA-N. The full InChI is InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h16,19,22,25,28,32,35,38,56H,4-15,17-18,20-21,23-24,26-27,29-31,33-34,36-37,39-55H2,1-3H3/b19-16-,25-22-,32-28-,38-35-.

What are the key properties of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 911.49 g/mol, XLogP of 18.65, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138193590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).