ChemFOnt: Showing chemical card for 1-Methylcyclohexane-1,2-dicarboxylic acid (CFc000223473)

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

CFc000223473

Molecule Identification

Common Name

1-Methylcyclohexane-1,2-dicarboxylic acid

Definition

1-methylcyclohexane-1,2-dicarboxylic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 1-methylcyclohexane-1,2-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylcyclohexane-1,2-dicarboxylate	Generator

Chemical Formula

C₉H₁₄O₄

Average Molecular Weight

186.207

Monoisotopic Molecular Weight

186.089208931

IUPAC Name

1-methylcyclohexane-1,2-dicarboxylic acid

Traditional Name

1-methylcyclohexane-1,2-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(CCCCC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)

InChI Key

PMUPSYZVABJEKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic 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	14.6 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.67	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.59 m³·mol⁻¹	ChemAxon
Polarizability	18.5 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114473

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Methylcyclohexane-1,2-dicarboxylic acid (CFc000223473)

MOL for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

3D MOL for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

3D SDF for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

3D-SDF for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

PDB for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

3D PDB for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

SMILES for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

INCHI for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

Structure for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)

3D Structure for CFc000223473 (1-Methylcyclohexane-1,2-dicarboxylic acid)