(3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate

C43H70O5 — CID 85034197

About (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate

(3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate (PubChem CID 85034197) has the molecular formula C43H70O5 and a molecular weight of 667.03 g/mol. Its IUPAC name is (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate
• PubChem CID: 85034197
• Molecular Formula: C43H70O5
• Molecular Weight: 667.03 g/mol
• Exact Mass: 666.52
• IUPAC Name: (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCCCCC
• InChI: InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,30,32,41,44H,3-10,15-16,21-22,27-29,31,33-40H2,1-2H3
• InChIKey: JDIBHXLLYJNLGX-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	11.95
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-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate?

The IUPAC name of (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate (CID 85034197) is (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate.

What is the SMILES notation for (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate?

The canonical SMILES for (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCCCCC.

What is the InChIKey of (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate?

The InChIKey is JDIBHXLLYJNLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,30,32,41,44H,3-10,15-16,21-22,27-29,31,33-40H2,1-2H3.

What are the key properties of (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate?

(3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate has a molecular weight of 667.03 g/mol, XLogP of 11.95, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-2-icosa-5,8,11,14-tetraenoyloxypropyl) icosa-8,11,14-trienoate is sourced from PubChem (CID 85034197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).