ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate

C22H36O3 — CID 72739134

IUPACethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CC(O)C=CCC=CCC=CCCCC(=O)OCC
InChIInChI=1S/C22H36O3/c1-3-5-6-12-15-18-21(23)19-16-13-10-8-7-9-11-14-17-20-22(24)25-4-2/h8-11,15-16,18-19,21,23H,3-7,12-14,17,20H2,1-2H3
InChIKeyQIAWNQWNJDEDRK-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.67
Rot. Bonds15

About ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate

ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 72739134) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Nameethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
PubChem CID72739134
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nameethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CC(O)C=CCC=CCC=CCCCC(=O)OCC
InChIInChI=1S/C22H36O3/c1-3-5-6-12-15-18-21(23)19-16-13-10-8-7-9-11-14-17-20-22(24)25-4-2/h8-11,15-16,18-19,21,23H,3-7,12-14,17,20H2,1-2H3
InChIKeyQIAWNQWNJDEDRK-UHFFFAOYSA-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'}

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Related Compounds

ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
CID 72739138
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
ethyl octadeca-5,10,12-trienoate
CID 71346061
ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
CID 158913517
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
CID 175771564
CID 175771564
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998

Frequently Asked Questions

What is the IUPAC name of ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate?
The IUPAC name of ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate (CID 72739134) is ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate?
The canonical SMILES for ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCC=CC(O)C=CCC=CCC=CCCCC(=O)OCC.
What is the InChIKey of ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate?
The InChIKey is QIAWNQWNJDEDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-5-6-12-15-18-21(23)19-16-13-10-8-7-9-11-14-17-20-22(24)25-4-2/h8-11,15-16,18-19,21,23H,3-7,12-14,17,20H2,1-2H3.
What are the key properties of ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate?
ethyl 13-hydroxyicosa-5,8,11,14-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 13-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 72739134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).