methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate

C21H34O3 — CID 13213512

IUPACmethyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+
InChIKeyZGQAWLCSJFHXDF-OASSHWDXSA-N
MW334.50 g/mol
LogP5.28
Rot. Bonds14

About methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate

methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 13213512) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
PubChem CID13213512
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
SMILESCCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+
InChIKeyZGQAWLCSJFHXDF-OASSHWDXSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.28
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

ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
CID 72739138
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157002755
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157003170
[(2S)-2-hydroxy-3-icosanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157004373
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157008113
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate?
The IUPAC name of methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 13213512) is methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate.
What is the SMILES notation for methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate?
The canonical SMILES for methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate?
The InChIKey is ZGQAWLCSJFHXDF-OASSHWDXSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+.
What are the key properties of methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate?
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 334.50 g/mol, XLogP of 5.28, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 13213512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).