(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid

C20H34O4 — CID 86289456

IUPAC(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
SMILESCCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)O)OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+/t19-/m0/s1
InChIKeyCZOASFIZEHMKCK-ONNNWOQGSA-N
MW338.49 g/mol
LogP5.91
Rot. Bonds16

About (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid

(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid (PubChem CID 86289456) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid.

Molecular Properties

Compound Name(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
PubChem CID86289456
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
SMILESCCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)O)OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+/t19-/m0/s1
InChIKeyCZOASFIZEHMKCK-ONNNWOQGSA-N
XLogP5.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.91
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 (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid with MolForge

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Related Compounds

(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263
12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 78382137
(9Z,13E,15E)-12-hydroperoxyoctadeca-9,13,15-trienoic acid
CID 5282865
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248
(13R)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 71355571
(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
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
CID 86289458

Frequently Asked Questions

What is the IUPAC name of (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid?
The IUPAC name of (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid (CID 86289456) is (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid.
What is the SMILES notation for (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid?
The canonical SMILES for (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid is CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)O)OO.
What is the InChIKey of (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid?
The InChIKey is CZOASFIZEHMKCK-ONNNWOQGSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+/t19-/m0/s1.
What are the key properties of (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid?
(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid has a molecular weight of 338.49 g/mol, XLogP of 5.91, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid is sourced from PubChem (CID 86289456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).