[3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C44H76O5 — CID 138170845

About [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138170845) has the molecular formula C44H76O5 and a molecular weight of 685.09 g/mol. Its IUPAC name is [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138170845
• Molecular Formula: C44H76O5
• Molecular Weight: 685.09 g/mol
• Exact Mass: 684.57
• IUPAC Name: [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C44H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(46)48-41-42(40-45)49-44(47)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,42,45H,3-5,7,9-11,16-17,22-41H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19-
• InChIKey: HOYQVODPAOFBEW-BLKLUFERSA-N
• XLogP: 12.79
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.09
LogP ≤ 5	12.79
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 [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138170845) is [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is HOYQVODPAOFBEW-BLKLUFERSA-N. The full InChI is InChI=1S/C44H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(46)48-41-42(40-45)49-44(47)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,42,45H,3-5,7,9-11,16-17,22-41H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19-.

What are the key properties of [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 685.09 g/mol, XLogP of 12.79, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138170845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).