ChemFOnt: Showing chemical card for (2E)-2-(Methoxyimino)propanoic acid (CFc000042362)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:50 UTC

Chemfont ID

CFc000042362

Molecule Identification

Common Name

(2E)-2-(Methoxyimino)propanoic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-(Methoxyimino)propanoate	Generator

Chemical Formula

C₄H₇NO₃

Average Molecular Weight

117.104

Monoisotopic Molecular Weight

117.042593089

IUPAC Name

(2E)-2-(methoxyimino)propanoic acid

Traditional Name

(2E)-2-(methoxyimino)propanoic acid

CAS Registry Number

Not Available

SMILES

CO\N=C(/C)C(O)=O

InChI Identifier

InChI=1S/C4H7NO3/c1-3(4(6)7)5-8-2/h1-2H3,(H,6,7)/b5-3+

InChI Key

NOGDCTMYKWGZPZ-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxime ethers. Oxime ethers are compounds containing the oxime ether functional group, with the general structure R1(R2)C=NOR3 ( R3 not H).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Oximes

Direct Parent

Oxime ethers

Alternative Parents

Substituents

Oxime ether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen 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

Exogenous (HMDB: HMDB0061950)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.87 g/L	ALOGPS
logP	0.15	ALOGPS
logP	0.45	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.29 m³·mol⁻¹	ChemAxon
Polarizability	10.92 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

HMDB0061950

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

13908929

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-2-(Methoxyimino)propanoic acid (CFc000042362)

MOL for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

3D MOL for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

3D SDF for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

3D-SDF for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

PDB for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

3D PDB for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

SMILES for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

INCHI for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

Structure for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)

3D Structure for CFc000042362 ((2E)-2-(Methoxyimino)propanoic acid)