15-hydroperoxyicosa-2,4-dienoic acid

C20H36O4 — CID 123617978

IUPAC15-hydroperoxyicosa-2,4-dienoic acid
SMILESCCCCCC(CCCCCCCCCC=CC=CC(=O)O)OO
InChIInChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h10,12,15,18-19,23H,2-9,11,13-14,16-17H2,1H3,(H,21,22)
InChIKeyHLTHXYOTFSTKBT-UHFFFAOYSA-N
MW340.50 g/mol
LogP6.13
Rot. Bonds17

About 15-hydroperoxyicosa-2,4-dienoic acid

15-hydroperoxyicosa-2,4-dienoic acid (PubChem CID 123617978) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 15-hydroperoxyicosa-2,4-dienoic acid.

Molecular Properties

Compound Name15-hydroperoxyicosa-2,4-dienoic acid
PubChem CID123617978
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name15-hydroperoxyicosa-2,4-dienoic acid
SMILESCCCCCC(CCCCCCCCCC=CC=CC(=O)O)OO
InChIInChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h10,12,15,18-19,23H,2-9,11,13-14,16-17H2,1H3,(H,21,22)
InChIKeyHLTHXYOTFSTKBT-UHFFFAOYSA-N
XLogP6.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 56.13
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

(13S)-13-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 56627844
(9R)-9-hydroperoxyoctadeca-2,4-dienoic acid
CID 91301274
11-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 91259730
15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid
CID 74016636
9-(trioxidanyl)octadeca-2,4-dienoic acid
CID 173047990
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758

Frequently Asked Questions

What is the IUPAC name of 15-hydroperoxyicosa-2,4-dienoic acid?
The IUPAC name of 15-hydroperoxyicosa-2,4-dienoic acid (CID 123617978) is 15-hydroperoxyicosa-2,4-dienoic acid.
What is the SMILES notation for 15-hydroperoxyicosa-2,4-dienoic acid?
The canonical SMILES for 15-hydroperoxyicosa-2,4-dienoic acid is CCCCCC(CCCCCCCCCC=CC=CC(=O)O)OO.
What is the InChIKey of 15-hydroperoxyicosa-2,4-dienoic acid?
The InChIKey is HLTHXYOTFSTKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h10,12,15,18-19,23H,2-9,11,13-14,16-17H2,1H3,(H,21,22).
What are the key properties of 15-hydroperoxyicosa-2,4-dienoic acid?
15-hydroperoxyicosa-2,4-dienoic acid has a molecular weight of 340.50 g/mol, XLogP of 6.13, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroperoxyicosa-2,4-dienoic acid is sourced from PubChem (CID 123617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).