ChemFOnt: Showing chemical card for Octadeca-9,12-dieneperoxoic acid (CFc000227158)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:59 UTC

Chemfont ID

CFc000227158

Molecule Identification

Common Name

Octadeca-9,12-dieneperoxoic acid

Definition

Octadeca-9,12-dieneperoxoic acid belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group). Based on a literature review a significant number of articles have been published on Octadeca-9,12-dieneperoxoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octadeca-9,12-dieneperoxoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.451

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

octadeca-9,12-dieneperoxoic acid

Traditional Name

octadeca-9,12-dieneperoxoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OO

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h6-7,9-10,20H,2-5,8,11-17H2,1H3

InChI Key

DRKSTAFYCRUMEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Peroxycarboxylic acids and derivatives

Direct Parent

Peroxycarboxylic acids

Alternative Parents

Substituents

Peroxycarboxylic acid
Hydroperoxide
Peroxol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00033 g/L	ALOGPS
logP	6.63	ALOGPS
logP	6.34	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	90.16 m³·mol⁻¹	ChemAxon
Polarizability	36.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247622

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53775225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octadeca-9,12-dieneperoxoic acid (CFc000227158)

MOL for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

3D MOL for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

3D SDF for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

3D-SDF for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

PDB for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

3D PDB for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

SMILES for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

INCHI for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

Structure for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)

3D Structure for CFc000227158 (Octadeca-9,12-dieneperoxoic acid)