20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid

C20H30O4 — CID 87070928

IUPAC20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid
SMILESO=C(O)C=CC=CC=CC=CC=CCCCCCCCCCOO
InChIInChI=1S/C20H30O4/c21-20(22)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-23/h1-2,4,6,8,10,12,14,16,18,23H,3,5,7,9,11,13,15,17,19H2,(H,21,22)
InChIKeyGBZUYSIIWZYJAR-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.46
Rot. Bonds15

About 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid

20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid (PubChem CID 87070928) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid
PubChem CID87070928
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid
SMILESO=C(O)C=CC=CC=CC=CC=CCCCCCCCCCOO
InChIInChI=1S/C20H30O4/c21-20(22)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-23/h1-2,4,6,8,10,12,14,16,18,23H,3,5,7,9,11,13,15,17,19H2,(H,21,22)
InChIKeyGBZUYSIIWZYJAR-UHFFFAOYSA-N
XLogP5.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

20-(trioxidanyl)icosa-2,4,6-trienoic acid
CID 54073046
20-oxoicosa-2,4,6,8-tetraenoic acid
CID 54530292
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
nonadeca-2,4,6-trienedioic acid
CID 123861344
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758

Frequently Asked Questions

What is the IUPAC name of 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid?
The IUPAC name of 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid (CID 87070928) is 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid is O=C(O)C=CC=CC=CC=CC=CCCCCCCCCCOO.
What is the InChIKey of 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid?
The InChIKey is GBZUYSIIWZYJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c21-20(22)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-23/h1-2,4,6,8,10,12,14,16,18,23H,3,5,7,9,11,13,15,17,19H2,(H,21,22).
What are the key properties of 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid?
20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid has a molecular weight of 334.46 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroperoxyicosa-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 87070928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).