(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid

C22H32O4 — CID 131983349

IUPAC(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\CC/C=C\CCC(=O)O)OO
InChIInChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6,8,10-16,19,21,25H,2,5,7,9,17-18,20H2,1H3,(H,23,24)/b4-3-,8-6+,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
InChIKeyQEAQJVYOZNBPLR-KSJZJIFISA-N
MW360.49 g/mol
LogP6.02
Rot. Bonds15

About (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid

(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid (PubChem CID 131983349) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid.

Molecular Properties

Compound Name(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
PubChem CID131983349
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
SMILESCC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\CC/C=C\CCC(=O)O)OO
InChIInChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6,8,10-16,19,21,25H,2,5,7,9,17-18,20H2,1H3,(H,23,24)/b4-3-,8-6+,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
InChIKeyQEAQJVYOZNBPLR-KSJZJIFISA-N
XLogP6.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 56.02
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 (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid with MolForge

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Related Compounds

14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
CID 146681086
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244
(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoate
CID 122391315
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263
(13R)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 71355571
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
14-hydroxy-7-methoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123664442
(4E,8E,12E,15E,18E)-6-hydroperoxyicosa-4,8,12,15,18-pentaenoic acid
CID 101410257
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385

Frequently Asked Questions

What is the IUPAC name of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid?
The IUPAC name of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid (CID 131983349) is (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid.
What is the SMILES notation for (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid?
The canonical SMILES for (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid is CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\CC/C=C\CCC(=O)O)OO.
What is the InChIKey of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid?
The InChIKey is QEAQJVYOZNBPLR-KSJZJIFISA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6,8,10-16,19,21,25H,2,5,7,9,17-18,20H2,1H3,(H,23,24)/b4-3-,8-6+,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1.
What are the key properties of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid?
(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid has a molecular weight of 360.49 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid is sourced from PubChem (CID 131983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).