2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid

C38H54O6 — CID 159385233

About 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid

2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid (PubChem CID 159385233) has the molecular formula C38H54O6 and a molecular weight of 606.84 g/mol. Its IUPAC name is 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
• PubChem CID: 159385233
• Molecular Formula: C38H54O6
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.39
• IUPAC Name: 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)C[C@@H](CC(C)C)C(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C38H54O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-43-35(6-2)34(39)30-32(29-31(3)4)38(42)44-36-27-24-23-26-33(36)37(40)41/h7-8,10-11,13-14,16-17,19-20,23-24,26-27,31-32,35H,5-6,9,12,15,18,21-22,25,28-30H2,1-4H3,(H,40,41)/b8-7-,11-10-,14-13-,17-16-,20-19-/t32-,35?/m1/s1
• InChIKey: LLKGJWOCUBHPCC-JNNFOBATSA-N
• XLogP: 9.63
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	9.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?

The IUPAC name of 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid (CID 159385233) is 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid.

What is the SMILES notation for 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?

The canonical SMILES for 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)C[C@@H](CC(C)C)C(=O)Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?

The InChIKey is LLKGJWOCUBHPCC-JNNFOBATSA-N. The full InChI is InChI=1S/C38H54O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-43-35(6-2)34(39)30-32(29-31(3)4)38(42)44-36-27-24-23-26-33(36)37(40)41/h7-8,10-11,13-14,16-17,19-20,23-24,26-27,31-32,35H,5-6,9,12,15,18,21-22,25,28-30H2,1-4H3,(H,40,41)/b8-7-,11-10-,14-13-,17-16-,20-19-/t32-,35?/m1/s1.

What are the key properties of 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid?

2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid has a molecular weight of 606.84 g/mol, XLogP of 9.63, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid is sourced from PubChem (CID 159385233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).