[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C48H86O5 — CID 138241789

About [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138241789) has the molecular formula C48H86O5 and a molecular weight of 743.21 g/mol. Its IUPAC name is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138241789
• Molecular Formula: C48H86O5
• Molecular Weight: 743.21 g/mol
• Exact Mass: 742.65
• IUPAC Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C48H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,46,49H,3-13,18-19,24-45H2,1-2H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: QAWZPPZWXVQRPV-ZPPAUJSGSA-N
• XLogP: 14.57
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.21
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138241789) is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is QAWZPPZWXVQRPV-ZPPAUJSGSA-N. The full InChI is InChI=1S/C48H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,46,49H,3-13,18-19,24-45H2,1-2H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 743.21 g/mol, XLogP of 14.57, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).