2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate

C69H126O6 — CID 138201960

About 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate

2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate (PubChem CID 138201960) has the molecular formula C69H126O6 and a molecular weight of 1051.76 g/mol. Its IUPAC name is 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate.

Molecular Properties

• Compound Name: 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate
• PubChem CID: 138201960
• Molecular Formula: C69H126O6
• Molecular Weight: 1051.76 g/mol
• Exact Mass: 1050.96
• IUPAC Name: 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21-22,24-25,27,66H,4-15,17,20,23,26,28-65H2,1-3H3/b19-16-,21-18-,25-22-,27-24-
• InChIKey: LHIXYDCVXGDNDR-JBDHXXOQSA-N
• XLogP: 22.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.76
LogP ≤ 5	22.55
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 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate?

The IUPAC name of 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate (CID 138201960) is 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate.

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

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

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

The InChIKey is LHIXYDCVXGDNDR-JBDHXXOQSA-N. The full InChI is InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21-22,24-25,27,66H,4-15,17,20,23,26,28-65H2,1-3H3/b19-16-,21-18-,25-22-,27-24-.

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

2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate has a molecular weight of 1051.76 g/mol, XLogP of 22.55, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(14Z,16Z)-docosa-14,16-dienoyl]oxy]propyl docosanoate is sourced from PubChem (CID 138201960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).