ChemFOnt: Showing chemical card for Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)- (CFc000226498)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:47 UTC

Chemfont ID

CFc000226498

Molecule Identification

Common Name

Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-

Definition

3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic 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 very few articles have been published on 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate	Generator
(1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate	Generator
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid	MeSH, HMDB
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid, calcium salt	MeSH, HMDB
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid, monosodium salt	MeSH, HMDB
CDCCA compound	MeSH, HMDB
CL2CA	MeSH, HMDB
TDCCA compound	MeSH, HMDB
cis-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid	MeSH, HMDB
trans-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid	MeSH, HMDB

Chemical Formula

C₈H₁₀Cl₂O₂

Average Molecular Weight

209.07

Monoisotopic Molecular Weight

208.005785

IUPAC Name

3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

Traditional Name

3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(C=C(Cl)Cl)C1C(O)=O

InChI Identifier

InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)

InChI Key

LLMLSUSAKZVFOA-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
Ketene acetal or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Vinyl chloride
Vinyl halide
Haloalkene
Chloroalkene
Organochloride
Organohalogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:39308 )

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	0.61 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.33	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.89	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	2	ChemAxon
Refractivity	58.66 m³·mol⁻¹	ChemAxon
Polarizability	19.28 Å³	ChemAxon
Number of Rings	1	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

HMDB0250295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39308

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)- (CFc000226498)

MOL for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

3D MOL for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

3D SDF for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

3D-SDF for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

PDB for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

3D PDB for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

SMILES for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

INCHI for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

Structure for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)

3D Structure for CFc000226498 (Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3R)-)