(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

C20H32O4 — CID 5283174

IUPAC(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
SMILESCCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+
InChIKeyPCGWZQXAGFGRTQ-RLZWZWKOSA-N
MW336.47 g/mol
LogP5.68
Rot. Bonds15

About (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid (PubChem CID 5283174) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid.

Molecular Properties

Compound Name(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
PubChem CID5283174
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
SMILESCCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)OO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+
InChIKeyPCGWZQXAGFGRTQ-RLZWZWKOSA-N
XLogP5.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid with MolForge

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Related Compounds

(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
CID 86289456
carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652465
(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 163966130
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(5Z,9Z,11Z,13E)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
CID 5283181
12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652466
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid?
The IUPAC name of (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid (CID 5283174) is (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid.
What is the SMILES notation for (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid?
The canonical SMILES for (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid is CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)OO.
What is the InChIKey of (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid?
The InChIKey is PCGWZQXAGFGRTQ-RLZWZWKOSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+.
What are the key properties of (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid?
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid is sourced from PubChem (CID 5283174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).