ChemFOnt: Showing chemical card for 1-Methylcyclohexanecarboxylic acid (CFc000223474)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:09 UTC

Chemfont ID

CFc000223474

Molecule Identification

Common Name

1-Methylcyclohexanecarboxylic acid

Definition

1-Methylcyclohexanecarboxylic acid, also known as methyl-cca, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 1-Methylcyclohexanecarboxylic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylcyclohexanecarboxylate	Generator
1-Methylcyclohexanecarboxylic acid, sodium salt	MeSH
Methyl-cca	MeSH
1-Methylcyclohexane-1-carboxylate	Generator

Chemical Formula

C₈H₁₄O₂

Average Molecular Weight

142.198

Monoisotopic Molecular Weight

142.099379691

IUPAC Name

1-methylcyclohexane-1-carboxylic acid

Traditional Name

1-methylcyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)

InChI Key

REHQLKUNRPCYEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
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	3.24 g/L	ALOGPS
logP	2.14	ALOGPS
logP	2.45	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.85	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	1	ChemAxon
Refractivity	38.35 m³·mol⁻¹	ChemAxon
Polarizability	15.68 Å³	ChemAxon
Number of Rings	1	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

Not Available

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

70744

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Methylcyclohexanecarboxylic acid (CFc000223474)

MOL for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

3D MOL for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

3D SDF for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

3D-SDF for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

PDB for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

3D PDB for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

SMILES for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

INCHI for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

Structure for CFc000223474 (1-Methylcyclohexanecarboxylic acid)

3D Structure for CFc000223474 (1-Methylcyclohexanecarboxylic acid)