5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid

C44H80O4 — CID 134735028

About 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid

5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid (PubChem CID 134735028) has the molecular formula C44H80O4 and a molecular weight of 673.12 g/mol. Its IUPAC name is 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid
• PubChem CID: 134735028
• Molecular Formula: C44H80O4
• Molecular Weight: 673.12 g/mol
• Exact Mass: 672.61
• IUPAC Name: 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O
• InChI: InChI=1S/C44H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(39-37-40-43(45)46)48-44(47)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,42H,3-5,7,9-11,13,15-17,19,21-41H2,1-2H3,(H,45,46)/b8-6-,14-12-,20-18-
• InChIKey: HGHZBQUIGFRFNC-HLMRNWPHSA-N
• XLogP: 14.56
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.12
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid?

The IUPAC name of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid (CID 134735028) is 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid.

What is the SMILES notation for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid?

The canonical SMILES for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O.

What is the InChIKey of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid?

The InChIKey is HGHZBQUIGFRFNC-HLMRNWPHSA-N. The full InChI is InChI=1S/C44H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(39-37-40-43(45)46)48-44(47)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,42H,3-5,7,9-11,13,15-17,19,21-41H2,1-2H3,(H,45,46)/b8-6-,14-12-,20-18-.

What are the key properties of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid?

5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid has a molecular weight of 673.12 g/mol, XLogP of 14.56, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid is sourced from PubChem (CID 134735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).