methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate

C21H34O4 — CID 177458070

IUPACmethyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C/C=C/[C@H](CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(25-23)18-16-19-21(22)24-2/h7-8,10-11,13-15,17,20,23H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13+,17-15+/t20-/m1/s1
InChIKeyOUXFZOQEFZZSHQ-OGOMRCKWSA-N
MW350.50 g/mol
LogP5.77
Rot. Bonds15

About methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate

methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate (PubChem CID 177458070) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
PubChem CID177458070
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C/C=C/[C@H](CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(25-23)18-16-19-21(22)24-2/h7-8,10-11,13-15,17,20,23H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13+,17-15+/t20-/m1/s1
InChIKeyOUXFZOQEFZZSHQ-OGOMRCKWSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.77
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Related Compounds

methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 54258110
sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 141454510
(5S)-5-(trioxidanyl)icosa-6,8,11,14-tetraenoic acid
CID 91061660

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate?
The IUPAC name of methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate (CID 177458070) is methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate.
What is the SMILES notation for methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate?
The canonical SMILES for methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C/C=C/[C@H](CCCC(=O)OC)OO.
What is the InChIKey of methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate?
The InChIKey is OUXFZOQEFZZSHQ-OGOMRCKWSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(25-23)18-16-19-21(22)24-2/h7-8,10-11,13-15,17,20,23H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13+,17-15+/t20-/m1/s1.
What are the key properties of methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate?
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate has a molecular weight of 350.50 g/mol, XLogP of 5.77, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 177458070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).