[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate

C43H76O5 — CID 131801797

About [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate

[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate (PubChem CID 131801797) has the molecular formula C43H76O5 and a molecular weight of 673.08 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
• PubChem CID: 131801797
• Molecular Formula: C43H76O5
• Molecular Weight: 673.08 g/mol
• Exact Mass: 672.57
• IUPAC Name: [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H76O5/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/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-/t41-/m0/s1
• InChIKey: OQDQTYDBVDFEDP-ANMDJUIDSA-N
• XLogP: 12.62
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.08
LogP ≤ 5	12.62
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 [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate (CID 131801797) is [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate?

The InChIKey is OQDQTYDBVDFEDP-ANMDJUIDSA-N. The full InChI is InChI=1S/C43H76O5/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/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-/t41-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate?

[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate has a molecular weight of 673.08 g/mol, XLogP of 12.62, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate is sourced from PubChem (CID 131801797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).