(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C22H36O3S — CID 88703757

About (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 88703757) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

• Compound Name: (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 88703757
• Molecular Formula: C22H36O3S
• Molecular Weight: 380.59 g/mol
• Exact Mass: 380.24
• IUPAC Name: (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• SMILES: CCCCC/C=C\C/C=C\C=C/C=C/[C@@H](SCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C22H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(26-4-2)20(23)17-16-19-22(24)25/h8-9,11-15,18,20-21,23H,3-7,10,16-17,19H2,1-2H3,(H,24,25)/b9-8-,12-11-,14-13-,18-15+/t20-,21+/m0/s1
• InChIKey: HLKVMUUXZPXDRF-MNPRUZLLSA-N
• XLogP: 5.92
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The IUPAC name of (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 88703757) is (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

What is the SMILES notation for (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The canonical SMILES for (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C=C/C=C/[C@@H](SCC)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is HLKVMUUXZPXDRF-MNPRUZLLSA-N. The full InChI is InChI=1S/C22H36O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(26-4-2)20(23)17-16-19-22(24)25/h8-9,11-15,18,20-21,23H,3-7,10,16-17,19H2,1-2H3,(H,24,25)/b9-8-,12-11-,14-13-,18-15+/t20-,21+/m0/s1.

What are the key properties of (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 380.59 g/mol, XLogP of 5.92, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 88703757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).