12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid

C20H32O4 — CID 3399283

IUPAC12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid
SMILESCCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)24-23/h7-11,13-14,17,19,21,23H,2-6,12,15-16,18H2,1H3
InChIKeyQAKIPJXLPIRYMJ-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.12
Rot. Bonds14

About 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid

12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid (PubChem CID 3399283) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid.

Molecular Properties

Compound Name12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid
PubChem CID3399283
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid
SMILESCCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)24-23/h7-11,13-14,17,19,21,23H,2-6,12,15-16,18H2,1H3
InChIKeyQAKIPJXLPIRYMJ-UHFFFAOYSA-N
XLogP5.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
CID 73021200
(2Z,5Z,7E,11Z,14Z)-9-hydroxyicosa-2,5,7,11,14-pentaenoic acid
CID 14056119
(3Z,7E,9Z,12Z)-octadeca-3,7,9,12-tetraen-6-ol
CID 89023941
[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157004177
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157002970
[(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
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157004172
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 157003845
[(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate
CID 157008323
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868

Frequently Asked Questions

What is the IUPAC name of 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid?
The IUPAC name of 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid (CID 3399283) is 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid.
What is the SMILES notation for 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid?
The canonical SMILES for 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid is CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OO.
What is the InChIKey of 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid?
The InChIKey is QAKIPJXLPIRYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)24-23/h7-11,13-14,17,19,21,23H,2-6,12,15-16,18H2,1H3.
What are the key properties of 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid?
12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid is sourced from PubChem (CID 3399283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).