ChemFOnt: Showing chemical card for trans-4-Decenoic acid (CFc000336982)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:27 UTC

Chemfont ID

CFc000336982

Molecule Identification

Common Name

trans-4-Decenoic acid

Definition

4-Decenoic acid (and other intermediates of unsaturated fatty acid oxidation) has been found in increased amounts in liver, skeletal muscle and heart obtained post mortem from patients with medium-chain acyl-CoA dehydrogenase deficiency (MCADD), multiple acyl-CoA dehydrogenase deficiency (MADD) and very long-chain acyl-CoA dehydrogenase deficiency (VLCADD) (PMID 11486898 ) [HMDB]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

dec-4-enoic acid

Traditional Name

4-decenoic acid

CAS Registry Number

57602-94-5

SMILES

CCCCCC=CCCC(O)=O

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)

InChI Key

XKZKQTCECFWKBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB04980)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.23	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.59 m³·mol⁻¹	ChemAxon
Polarizability	20.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023568

KNApSAcK ID

Not Available

Chemspider ID

13628434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-4-Decenoic acid (CFc000336982)

MOL for CFc000336982 (trans-4-Decenoic acid)

3D MOL for CFc000336982 (trans-4-Decenoic acid)

3D SDF for CFc000336982 (trans-4-Decenoic acid)

3D-SDF for CFc000336982 (trans-4-Decenoic acid)

PDB for CFc000336982 (trans-4-Decenoic acid)

3D PDB for CFc000336982 (trans-4-Decenoic acid)

SMILES for CFc000336982 (trans-4-Decenoic acid)

INCHI for CFc000336982 (trans-4-Decenoic acid)

Structure for CFc000336982 (trans-4-Decenoic acid)

3D Structure for CFc000336982 (trans-4-Decenoic acid)