ChemFOnt: Showing chemical card for 2-Butenoic acid methyl ester (CFc000281989)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:55 UTC

Chemfont ID

CFc000281989

Molecule Identification

Common Name

2-Butenoic acid methyl ester

Definition

2-butenoic acid methyl ester is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 2-butenoic acid methyl ester is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-butenoic acid methyl ester can be found in papaya, which makes 2-butenoic acid methyl ester a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl crotonic acid	Generator
2-Butenoate methyl ester	Generator

Chemical Formula

C₅H₈O₂

Average Molecular Weight

100.117

Monoisotopic Molecular Weight

100.052429498

IUPAC Name

methyl (2E)-but-2-enoate

Traditional Name

methyl (2E)-but-2-enoate

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

InChI Key

MCVVUJPXSBQTRZ-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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

Exogenous (HMDB: HMDB0302473)

Food

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	28.7 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.3	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	27.73 m³·mol⁻¹	ChemAxon
Polarizability	10.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302473

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004707

KNApSAcK ID

Not Available

Chemspider ID

553692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

638132

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Butenoic acid methyl ester (CFc000281989)

MOL for CFc000281989 (2-Butenoic acid methyl ester)

3D MOL for CFc000281989 (2-Butenoic acid methyl ester)

3D SDF for CFc000281989 (2-Butenoic acid methyl ester)

3D-SDF for CFc000281989 (2-Butenoic acid methyl ester)

PDB for CFc000281989 (2-Butenoic acid methyl ester)

3D PDB for CFc000281989 (2-Butenoic acid methyl ester)

SMILES for CFc000281989 (2-Butenoic acid methyl ester)

INCHI for CFc000281989 (2-Butenoic acid methyl ester)

Structure for CFc000281989 (2-Butenoic acid methyl ester)

3D Structure for CFc000281989 (2-Butenoic acid methyl ester)