ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate

C22H36O3 — CID 72739138

IUPACethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)OCC
InChIInChI=1S/C22H36O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h6-7,10-13,16,19,21,23H,3-5,8-9,14-15,17-18,20H2,1-2H3
InChIKeyDXWNFRGRLVMUIG-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.67
Rot. Bonds15

About ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate

ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 72739138) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

Compound Nameethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
PubChem CID72739138
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nameethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)OCC
InChIInChI=1S/C22H36O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h6-7,10-13,16,19,21,23H,3-5,8-9,14-15,17-18,20H2,1-2H3
InChIKeyDXWNFRGRLVMUIG-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157003170
[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157002755
[(2S)-2-hydroxy-3-icosanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157004373
[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157008113
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157005412
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157003496
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157002943
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003312
[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003728
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517

Frequently Asked Questions

What is the IUPAC name of ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate?
The IUPAC name of ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate (CID 72739138) is ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate.
What is the SMILES notation for ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate?
The canonical SMILES for ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)OCC.
What is the InChIKey of ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate?
The InChIKey is DXWNFRGRLVMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h6-7,10-13,16,19,21,23H,3-5,8-9,14-15,17-18,20H2,1-2H3.
What are the key properties of ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate?
ethyl 15-hydroxyicosa-5,8,11,13-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 15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 72739138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).