ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate

C22H34O4 — CID 14775050

IUPACethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate
SMILESCCCCC/C=C/C(=O)/C=C/C=C/C(O)C/C=C\CCCC(=O)OCC
InChIInChI=1S/C22H34O4/c1-3-5-6-7-10-15-20(23)17-13-14-18-21(24)16-11-8-9-12-19-22(25)26-4-2/h8,10-11,13-15,17-18,21,24H,3-7,9,12,16,19H2,1-2H3/b11-8-,15-10+,17-13+,18-14+
InChIKeyZABCGHGUUMDMBG-YLLCODCMSA-N
MW362.51 g/mol
LogP4.84
Rot. Bonds15

About ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate

ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate (PubChem CID 14775050) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate.

Molecular Properties

Compound Nameethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate
PubChem CID14775050
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate
SMILESCCCCC/C=C/C(=O)/C=C/C=C/C(O)C/C=C\CCCC(=O)OCC
InChIInChI=1S/C22H34O4/c1-3-5-6-7-10-15-20(23)17-13-14-18-21(24)16-11-8-9-12-19-22(25)26-4-2/h8,10-11,13-15,17-18,21,24H,3-7,9,12,16,19H2,1-2H3/b11-8-,15-10+,17-13+,18-14+
InChIKeyZABCGHGUUMDMBG-YLLCODCMSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
CID 10926959
ethyl octadeca-5,10,12-trienoate
CID 71346061
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157002970
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157004172
[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157004177
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157002974
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157003344
12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid
CID 3399283
ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
CID 72739138
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003996
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003580
ethyl octadec-8-enoate
CID 71350628

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate?
The IUPAC name of ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate (CID 14775050) is ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate.
What is the SMILES notation for ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate?
The canonical SMILES for ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate is CCCCC/C=C/C(=O)/C=C/C=C/C(O)C/C=C\CCCC(=O)OCC.
What is the InChIKey of ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate?
The InChIKey is ZABCGHGUUMDMBG-YLLCODCMSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-6-7-10-15-20(23)17-13-14-18-21(24)16-11-8-9-12-19-22(25)26-4-2/h8,10-11,13-15,17-18,21,24H,3-7,9,12,16,19H2,1-2H3/b11-8-,15-10+,17-13+,18-14+.
What are the key properties of ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate?
ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate has a molecular weight of 362.51 g/mol, XLogP of 4.84, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate is sourced from PubChem (CID 14775050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).