ChemFOnt: Showing chemical card for (2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid (CFc000147463)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:45 UTC

Chemfont ID

CFc000147463

Molecule Identification

Common Name

(2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid

Definition

(2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-5-(3-Ethyloxiran-2-yl)pent-2-enoate	Generator

Chemical Formula

C₉H₁₄O₃

Average Molecular Weight

170.208

Monoisotopic Molecular Weight

170.094294311

IUPAC Name

(2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid

Traditional Name

(2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC1OC1CC)=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C9H14O3/c1-2-7-8(12-7)5-3-4-6-9(10)11/h4,6-8H,2-3,5H2,1H3,(H,10,11)/b6-4+

InChI Key

JFRSOBVBWYQPGD-GQCTYLIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.58 g/L	ALOGPS
logP	2	ALOGPS
logP	1.84	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.49 m³·mol⁻¹	ChemAxon
Polarizability	18.53 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

External Links

HMDB ID

HMDB0167055

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid (CFc000147463)

MOL for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

3D MOL for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

3D SDF for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

3D-SDF for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

PDB for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

3D PDB for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

SMILES for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

INCHI for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

Structure for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)

3D Structure for CFc000147463 ((2E)-5-(3-ethyloxiran-2-yl)pent-2-enoic acid)