ChemFOnt: Showing chemical card for (2Z)-3-methyl-4-oxopent-2-enoic acid (CFc000144112)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:02 UTC

Chemfont ID

CFc000144112

Molecule Identification

Common Name

(2Z)-3-methyl-4-oxopent-2-enoic acid

Definition

SCHEMBL14439107 belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review a significant number of articles have been published on SCHEMBL14439107.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₈O₃

Average Molecular Weight

128.127

Monoisotopic Molecular Weight

128.047344118

IUPAC Name

(2Z)-3-methyl-4-oxopent-2-enoic acid

Traditional Name

(2Z)-3-methyl-4-oxopent-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)=O)=C(/C)C(C)=O

InChI Identifier

InChI=1S/C6H8O3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3-

InChI Key

LRRPKULXSOVRRZ-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Branched fatty acid
Methyl-branched fatty acid
Short-chain keto acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	9.21 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.68	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-6.9	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	2	ChemAxon
Refractivity	32.52 m³·mol⁻¹	ChemAxon
Polarizability	12.24 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

HMDB0163704

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11317435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22287792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-3-methyl-4-oxopent-2-enoic acid (CFc000144112)

MOL for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

3D MOL for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

3D SDF for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

3D-SDF for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

PDB for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

3D PDB for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

SMILES for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

INCHI for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

Structure for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)

3D Structure for CFc000144112 ((2Z)-3-methyl-4-oxopent-2-enoic acid)