[2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C66H120O6 — CID 138263524

About [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138263524) has the molecular formula C66H120O6 and a molecular weight of 1009.68 g/mol. Its IUPAC name is [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138263524
• Molecular Formula: C66H120O6
• Molecular Weight: 1009.68 g/mol
• Exact Mass: 1008.91
• IUPAC Name: [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,22-23,25-26,63H,4-15,18,21,24,27-62H2,1-3H3/b19-16-,20-17-,25-22-,26-23-
• InChIKey: SQCIMXCLQUMFEH-HTUQFOBESA-N
• XLogP: 21.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.68
LogP ≤ 5	21.38
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-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138263524) is [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

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

The canonical SMILES for [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

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

The InChIKey is SQCIMXCLQUMFEH-HTUQFOBESA-N. The full InChI is InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,22-23,25-26,63H,4-15,18,21,24,27-62H2,1-3H3/b19-16-,20-17-,25-22-,26-23-.

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

[2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 1009.68 g/mol, XLogP of 21.38, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(14Z,16Z)-docosa-14,16-dienoyl]oxy-3-nonadecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138263524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).