ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C22H36O3 — CID 14775056

IUPACethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OCC
InChIInChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22(24)25-4-2/h8-9,11-12,14-16,18,21,23H,3-7,10,13,17,19-20H2,1-2H3/b9-8-,12-11-,15-14-,18-16+/t21-/m1/s1
InChIKeyOWKGEPMKWDOLFO-XEGANCEHSA-N
MW348.53 g/mol
LogP5.67
Rot. Bonds15

About ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 14775056) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

Compound Nameethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
PubChem CID14775056
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nameethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OCC
InChIInChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22(24)25-4-2/h8-9,11-12,14-16,18,21,23H,3-7,10,13,17,19-20H2,1-2H3/b9-8-,12-11-,15-14-,18-16+/t21-/m1/s1
InChIKeyOWKGEPMKWDOLFO-XEGANCEHSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The IUPAC name of ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 14775056) is ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.
What is the SMILES notation for ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The canonical SMILES for ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OCC.
What is the InChIKey of ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The InChIKey is OWKGEPMKWDOLFO-XEGANCEHSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22(24)25-4-2/h8-9,11-12,14-16,18,21,23H,3-7,10,13,17,19-20H2,1-2H3/b9-8-,12-11-,15-14-,18-16+/t21-/m1/s1.
What are the key properties of ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 348.53 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 14775056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).