ChemFOnt: Showing chemical card for 2-(1-Ethoxyethoxy)propanoic acid (CFc000040387)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:51 UTC

Chemfont ID

CFc000040387

Molecule Identification

Common Name

2-(1-Ethoxyethoxy)propanoic acid

Definition

2-(1-Ethoxyethoxy)propanoic acid belongs to the family of Carboxylic Acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-Ethoxyethoxy)propanoate	Generator

Chemical Formula

C₇H₁₄O₄

Average Molecular Weight

162.1837

Monoisotopic Molecular Weight

162.089208936

IUPAC Name

2-(1-ethoxyethoxy)propanoic acid

Traditional Name

2-(1-ethoxyethoxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CCOC(C)OC(C)C(O)=O

InChI Identifier

InChI=1S/C7H14O4/c1-4-10-6(3)11-5(2)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)

InChI Key

FRGRNGNKLISCCU-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
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	106 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.82	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.03 m³·mol⁻¹	ChemAxon
Polarizability	16.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059918

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

21286131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(1-Ethoxyethoxy)propanoic acid (CFc000040387)

MOL for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

3D MOL for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

3D SDF for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

3D-SDF for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

PDB for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

3D PDB for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

SMILES for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

INCHI for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

Structure for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)

3D Structure for CFc000040387 (2-(1-Ethoxyethoxy)propanoic acid)