icosa-2,4-dieneperoxoic acid

C20H36O3 — CID 174983513

IUPACicosa-2,4-dieneperoxoic acid
SMILESCCCCCCCCCCCCCCCC=CC=CC(=O)OO
InChIInChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)23-22/h16-19,22H,2-15H2,1H3
InChIKeyUTGHPMGQSYFRNX-UHFFFAOYSA-N
MW324.50 g/mol
LogP6.60
Rot. Bonds16

About icosa-2,4-dieneperoxoic acid

icosa-2,4-dieneperoxoic acid (PubChem CID 174983513) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is icosa-2,4-dieneperoxoic acid.

Molecular Properties

Compound Nameicosa-2,4-dieneperoxoic acid
PubChem CID174983513
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Nameicosa-2,4-dieneperoxoic acid
SMILESCCCCCCCCCCCCCCCC=CC=CC(=O)OO
InChIInChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)23-22/h16-19,22H,2-15H2,1H3
InChIKeyUTGHPMGQSYFRNX-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
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

methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025

Frequently Asked Questions

What is the IUPAC name of icosa-2,4-dieneperoxoic acid?
The IUPAC name of icosa-2,4-dieneperoxoic acid (CID 174983513) is icosa-2,4-dieneperoxoic acid.
What is the SMILES notation for icosa-2,4-dieneperoxoic acid?
The canonical SMILES for icosa-2,4-dieneperoxoic acid is CCCCCCCCCCCCCCCC=CC=CC(=O)OO.
What is the InChIKey of icosa-2,4-dieneperoxoic acid?
The InChIKey is UTGHPMGQSYFRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)23-22/h16-19,22H,2-15H2,1H3.
What are the key properties of icosa-2,4-dieneperoxoic acid?
icosa-2,4-dieneperoxoic acid has a molecular weight of 324.50 g/mol, XLogP of 6.60, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-2,4-dieneperoxoic acid is sourced from PubChem (CID 174983513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).