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

C21H34O4 — CID 10926168

IUPACmethyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
SMILESCCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-14-17-20(25-23)18-15-12-10-8-6-5-7-9-11-13-16-19-21(22)24-2/h5-6,9-12,15,18,20,23H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t20-/m0/s1
InChIKeyRHUBLTIOJFCAFZ-QIOBGPQXSA-N
MW350.50 g/mol
LogP5.77
Rot. Bonds15

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

methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate (PubChem CID 10926168) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
PubChem CID10926168
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
SMILESCCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC)OO
InChIInChI=1S/C21H34O4/c1-3-4-14-17-20(25-23)18-15-12-10-8-6-5-7-9-11-13-16-19-21(22)24-2/h5-6,9-12,15,18,20,23H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t20-/m0/s1
InChIKeyRHUBLTIOJFCAFZ-QIOBGPQXSA-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 (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate with MolForge

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Related Compounds

15(s)-Hete
CID 5280724
15(S)-Hpete
CID 5280893
12(S)-Hydroxy-(5Z,8E,10E)-heptadecatrienoic acid
CID 5283141
13(S)-Hpode
CID 5280720
15-Hete
CID 9966861
5(S)-Hpete
CID 5280778
(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 5497123
12S-HpETE
CID 5280892
15R-Hete
CID 5283169
5-Hpete
CID 5283171
E,E-13-HpODE
CID 5353275
8,15-Dihete
CID 53480358

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate?
The IUPAC name of methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate (CID 10926168) is methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate.
What is the SMILES notation for methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate?
The canonical SMILES for methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate is CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC)OO.
What is the InChIKey of methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate?
The InChIKey is RHUBLTIOJFCAFZ-QIOBGPQXSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-14-17-20(25-23)18-15-12-10-8-6-5-7-9-11-13-16-19-21(22)24-2/h5-6,9-12,15,18,20,23H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t20-/m0/s1.
What are the key properties of methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate?
methyl (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-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 (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 10926168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).