(1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid (CED0059870)

Record Information

Version

1.0

Creation Date

2016-06-03 10:44:09 UTC

Update Date

2026-03-26 19:34:59 UTC

Accession Number

CHEM043241

Identification

Common Name

(1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid

Class

Small Molecule

Description

(1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid belongs to the cyclopropanecarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C9H14O3 and an average molecular weight of 170.21 g/mol. It has been found in or released from two recorded sources: drinking water and water supply, as well as indoor air, dust, and atmospheric transport. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₄O₃

Average Molecular Mass

170.208 g/mol

Monoisotopic Mass

170.094 g/mol

CAS Registry Number

70223-33-5

IUPAC Name

(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropane-1-carboxylic acid

Traditional Name

(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropane-1-carboxylic acid

SMILES

[H][C@]1(CC(C)=O)[C@@]([H])(C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C9H14O3/c1-5(10)4-6-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)/t6-,7-/m0/s1

InChI Key

BKUHNVYPRVILOX-BQBZGAKWSA-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
Ketone
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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	1.24	ALOGPS
logP	0.88	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-7.3	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	3	ChemAxon
Refractivity	43.43 m³·mol⁻¹	ChemAxon
Polarizability	17.89 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-0900000000-e8238e0cb81780038622	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zg0-1900000000-bca4a483b3a83971cc23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066r-9500000000-8c2efcddd009658e8209	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-21d7fd9a2bb79c003760	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-2900000000-fa39dd0cb82d381833e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9700000000-1bbda4184dc99dbbd32d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2557.0	Log mg/kg	[1400:4500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	0.622794
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	11.8331
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	0.544945
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	1.24559
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	1.24559
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	1.24559
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	1.24559
Click to view 3D structure	Glutamate receptor ionotropic, kainate 4	Q01812	Rattus norvegicus	Predicted (SEA)	0.467095
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	3.42537
Click to view 3D structure	Metallo-beta-lactamase VIM-2	D1MEN9	Pseudomonas aeruginosa	Predicted (SEA)	0.544945
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1620.2
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	2247.97
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	91.0057
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	2197.61
Click to view 3D structure	Dipeptidase 1	P22412	Sus scrofa	Predicted (SEA)	3.42537
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	1257.81
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	630.579
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	229.11
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	642.178
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	144.332
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	2403.21
Click to view 3D structure	Sodium- and chloride-dependent betaine transporter	P48065	Humans	Predicted (SEA)	8.56341
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	4616.15
Click to view 3D structure	Metabotropic glutamate receptor 3	Q14832	Humans	Predicted (SEA)	1318.45
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	1184.79