ChemFOnt: Showing chemical card for 4-Oxo-nonan-1-al (CFc000333675)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:59 UTC

Chemfont ID

CFc000333675

Molecule Identification

Common Name

4-Oxo-nonan-1-al

Definition

4-oxononanal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 4-oxononanal is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-oxononanal can be found in fats and oils and fruits, which makes 4-oxononanal a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Oxononan-1-al	HMDB

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

IUPAC Name

4-oxononanal

Traditional Name

4-oxononanal

CAS Registry Number

74327-29-0

SMILES

CCCCCC(=O)CCC=O

InChI Identifier

InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3

InChI Key

MGOKSQNXXRPCMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0034716)

Food

Gourd

Watermelon (FooDB: FOOD00052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	2.74	ALOGPS
logP	1.81	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	44.59 m³·mol⁻¹	ChemAxon
Polarizability	18.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034716

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013252

KNApSAcK ID

Not Available

Chemspider ID

137628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156288

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Oxo-nonan-1-al (CFc000333675)

MOL for CFc000333675 (4-Oxo-nonan-1-al)

3D MOL for CFc000333675 (4-Oxo-nonan-1-al)

3D SDF for CFc000333675 (4-Oxo-nonan-1-al)

3D-SDF for CFc000333675 (4-Oxo-nonan-1-al)

PDB for CFc000333675 (4-Oxo-nonan-1-al)

3D PDB for CFc000333675 (4-Oxo-nonan-1-al)

SMILES for CFc000333675 (4-Oxo-nonan-1-al)

INCHI for CFc000333675 (4-Oxo-nonan-1-al)

Structure for CFc000333675 (4-Oxo-nonan-1-al)

3D Structure for CFc000333675 (4-Oxo-nonan-1-al)