[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate

C70H130O6 — CID 165251196

About [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate (PubChem CID 165251196) has the molecular formula C70H130O6 and a molecular weight of 1067.80 g/mol. Its IUPAC name is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate
• PubChem CID: 165251196
• Molecular Formula: C70H130O6
• Molecular Weight: 1067.80 g/mol
• Exact Mass: 1066.99
• IUPAC Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H130O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,67H,4-8,10-11,13-17,19-20,22-26,28-29,31-66H2,1-3H3/b12-9-,21-18-,30-27-
• InChIKey: LUEJNRKZUAIIBT-YTMLWYSLSA-N
• XLogP: 23.17
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.80
LogP ≤ 5	23.17
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 [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate?

The IUPAC name of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate (CID 165251196) is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate.

What is the SMILES notation for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate?

The canonical SMILES for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate?

The InChIKey is LUEJNRKZUAIIBT-YTMLWYSLSA-N. The full InChI is InChI=1S/C70H130O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,67H,4-8,10-11,13-17,19-20,22-26,28-29,31-66H2,1-3H3/b12-9-,21-18-,30-27-.

What are the key properties of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate?

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate has a molecular weight of 1067.80 g/mol, XLogP of 23.17, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 165251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).