(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate

C43H72O5 — CID 139669773

About (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate

(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate (PubChem CID 139669773) has the molecular formula C43H72O5 and a molecular weight of 669.04 g/mol. Its IUPAC name is (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
• PubChem CID: 139669773
• Molecular Formula: C43H72O5
• Molecular Weight: 669.04 g/mol
• Exact Mass: 668.54
• IUPAC Name: (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
• SMILES: CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC=CCC=CCC=CCCCCC
• InChI: InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44H,3-10,15-16,21-22,27-40H2,1-2H3
• InChIKey: YTOCFNTUAXVUGF-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.04
LogP ≤ 5	12.17
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 (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate?

The IUPAC name of (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate (CID 139669773) is (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate.

What is the SMILES notation for (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate?

The canonical SMILES for (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC=CCC=CCC=CCCCCC.

What is the InChIKey of (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate?

The InChIKey is YTOCFNTUAXVUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44H,3-10,15-16,21-22,27-40H2,1-2H3.

What are the key properties of (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate?

(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate has a molecular weight of 669.04 g/mol, XLogP of 12.17, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate is sourced from PubChem (CID 139669773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).