[1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate

C63H114O6 — CID 134763612

About [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate

[1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate (PubChem CID 134763612) has the molecular formula C63H114O6 and a molecular weight of 967.60 g/mol. Its IUPAC name is [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 134763612
• Molecular Formula: C63H114O6
• Molecular Weight: 967.60 g/mol
• Exact Mass: 966.86
• IUPAC Name: [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,22,25,37,40,46,49,60H,4-15,17-18,20-21,23-24,26-36,38-39,41-45,47-48,50-59H2,1-3H3/b19-16+,25-22+,40-37+,49-46+
• InChIKey: RGBLYIAPXHCGLY-ADKVFSJYSA-N
• XLogP: 20.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.60
LogP ≤ 5	20.21
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 [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate (CID 134763612) is [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate is CCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate?

The InChIKey is RGBLYIAPXHCGLY-ADKVFSJYSA-N. The full InChI is InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,22,25,37,40,46,49,60H,4-15,17-18,20-21,23-24,26-36,38-39,41-45,47-48,50-59H2,1-3H3/b19-16+,25-22+,40-37+,49-46+.

What are the key properties of [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate?

[1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate has a molecular weight of 967.60 g/mol, XLogP of 20.21, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(14E,16E)-docosa-14,16-dienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 134763612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).