ChemFOnt: Showing chemical card for 2,2,3,3-Tetramethylcyclopropanecarboxylic acid (CFc000224876)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:45 UTC

Chemfont ID

CFc000224876

Molecule Identification

Common Name

2,2,3,3-Tetramethylcyclopropanecarboxylic acid

Definition

2,2,3,3-Tetramethylcyclopropanecarboxylic acid belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring. Based on a literature review a significant number of articles have been published on 2,2,3,3-Tetramethylcyclopropanecarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,3,3-Tetramethylcyclopropanecarboxylate	Generator

Chemical Formula

C₈H₁₄O₂

Average Molecular Weight

142.198

Monoisotopic Molecular Weight

142.099379691

IUPAC Name

tetramethylcyclopropane-1-carboxylic acid

Traditional Name

tetramethylcyclopropane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)

InChI Key

SFHVXKNMCGSLAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Cyclopropanecarboxylic acids and derivatives

Direct Parent

Cyclopropanecarboxylic acids

Alternative Parents

Substituents

Cyclopropanecarboxylic acid
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

monocarboxylic acid (CHEBI:39355 )

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	4.89 g/L	ALOGPS
logP	2.27	ALOGPS
logP	1.73	ChemAxon
logS	-1.5	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	1	ChemAxon
Refractivity	38.09 m³·mol⁻¹	ChemAxon
Polarizability	15.83 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

HMDB0245340

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152115

PDB ID

Not Available

ChEBI ID

39355

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2,3,3-Tetramethylcyclopropanecarboxylic acid (CFc000224876)

MOL for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

3D MOL for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

3D SDF for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

3D-SDF for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

PDB for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

3D PDB for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

SMILES for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

INCHI for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

Structure for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)

3D Structure for CFc000224876 (2,2,3,3-Tetramethylcyclopropanecarboxylic acid)