ChemFOnt: Showing chemical card for 4-(4-Methylcyclohexyl)-4-oxobutanoic acid (CFc000233268)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:09 UTC

Chemfont ID

CFc000233268

Molecule Identification

Common Name

4-(4-Methylcyclohexyl)-4-oxobutanoic acid

Definition

4-(4-methylcyclohexyl)-4-oxobutanoic acid belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review very few articles have been published on 4-(4-methylcyclohexyl)-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(4-Methylcyclohexyl)-4-oxobutanoate	Generator
4-(4-Methylcyclohexyl)-4-oxobutyric acid	MeSH
4-(trans-4-Methylcyclohexyl)-4-oxobutanoic acid	MeSH
JTT 608	MeSH

Chemical Formula

C₁₁H₁₈O₃

Average Molecular Weight

198.262

Monoisotopic Molecular Weight

198.12559444

IUPAC Name

4-(4-methylcyclohexyl)-4-oxobutanoic acid

Traditional Name

4-(4-methylcyclohexyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC1CCC(CC1)C(=O)CCC(O)=O

InChI Identifier

InChI=1S/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)

InChI Key

JOWMTYWOBJALGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Short-chain keto acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.81 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.33	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.84 m³·mol⁻¹	ChemAxon
Polarizability	22.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253742

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5294250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6919096

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(4-Methylcyclohexyl)-4-oxobutanoic acid (CFc000233268)

MOL for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

3D MOL for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

3D SDF for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

3D-SDF for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

PDB for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

3D PDB for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

SMILES for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

INCHI for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

Structure for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)

3D Structure for CFc000233268 (4-(4-Methylcyclohexyl)-4-oxobutanoic acid)