(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid

C20H32O5 — CID 138319273

IUPAC(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
SMILESCCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
InChIInChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1
InChIKeyAZHSPOPOMNJPFD-YLMOWEDUSA-N
MW352.47 g/mol
LogP4.66
Rot. Bonds15

About (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid

(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid (PubChem CID 138319273) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid.

Molecular Properties

Compound Name(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
PubChem CID138319273
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid
SMILESCCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
InChIInChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1
InChIKeyAZHSPOPOMNJPFD-YLMOWEDUSA-N
XLogP4.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid with MolForge

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Related Compounds

(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130

Frequently Asked Questions

What is the IUPAC name of (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid?
The IUPAC name of (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid (CID 138319273) is (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid.
What is the SMILES notation for (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid?
The canonical SMILES for (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid is CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO.
What is the InChIKey of (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid?
The InChIKey is AZHSPOPOMNJPFD-YLMOWEDUSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1.
What are the key properties of (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid?
(5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid has a molecular weight of 352.47 g/mol, XLogP of 4.66, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8Z,11Z,13E,15R)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid is sourced from PubChem (CID 138319273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).