ChemFOnt: Showing chemical card for 2-(5,8-Tetradecadienyl)cyclobutanone (CFc000018445)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:55 UTC

Chemfont ID

CFc000018445

Molecule Identification

Common Name

2-(5,8-Tetradecadienyl)cyclobutanone

Definition

2-(5,8-Tetradecadienyl)cyclobutanone is detected in γ-irradiated chicken, egg and papaya. 2-(5,8-Tetradecadienyl)cyclobutanone is formed by decomposition of linoleic acid triglycerides. Potential marker for γ-irradiataion of food.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Chlorophenyl)-n'-(6-methyl-2-pyridinyl)thiourea	HMDB

Chemical Formula

C₁₈H₃₀O

Average Molecular Weight

262.4302

Monoisotopic Molecular Weight

262.229665582

IUPAC Name

2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

Traditional Name

2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

CAS Registry Number

152245-81-3

SMILES

CCCCC\C=C\C\C=C\CCCCC1CCC1=O

InChI Identifier

InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+

InChI Key

DAVBRGLWAOXZKF-AVQMFFATSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037519)
Cell membrane (HMDB: HMDB0037519)

Source

Exogenous

Exogenous (HMDB: HMDB0037519)

Food

Food (HMDB: HMDB0037519)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037519)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	6.65	ALOGPS
logP	6.2	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.52	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	85.67 m³·mol⁻¹	ChemAxon
Polarizability	34.79 Å³	ChemAxon
Number of Rings	1	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

HMDB0037519

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016598

KNApSAcK ID

Not Available

Chemspider ID

35014425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101929256

PDB ID

Not Available

ChEBI ID

171994

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(5,8-Tetradecadienyl)cyclobutanone (CFc000018445)

MOL for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D MOL for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D SDF for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D-SDF for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

PDB for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D PDB for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

SMILES for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

INCHI for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

Structure for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D Structure for CFc000018445 (2-(5,8-Tetradecadienyl)cyclobutanone)