[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate

C67H124O6 — CID 138271113

About [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate

[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate (PubChem CID 138271113) has the molecular formula C67H124O6 and a molecular weight of 1025.72 g/mol. Its IUPAC name is [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
• PubChem CID: 138271113
• Molecular Formula: C67H124O6
• Molecular Weight: 1025.72 g/mol
• Exact Mass: 1024.94
• IUPAC Name: [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,64H,4-6,8-9,11-15,17-18,20-24,26-27,29-63H2,1-3H3/b10-7-,19-16-,28-25-
• InChIKey: UHHTXBZSBCVNGA-BQWKMGCYSA-N
• XLogP: 22.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.72
LogP ≤ 5	22.00
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate (CID 138271113) is [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

The InChIKey is UHHTXBZSBCVNGA-BQWKMGCYSA-N. The full InChI is InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,64H,4-6,8-9,11-15,17-18,20-24,26-27,29-63H2,1-3H3/b10-7-,19-16-,28-25-.

What are the key properties of [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate?

[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate has a molecular weight of 1025.72 g/mol, XLogP of 22.00, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 138271113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).