ChemFOnt: Showing chemical card for Ethyl 2-hydroxy-4-methylpentanoate (CFc000040337)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:46 UTC

Chemfont ID

CFc000040337

Molecule Identification

Common Name

Ethyl 2-hydroxy-4-methylpentanoate

Definition

Ethyl 2-hydroxy-4-methylpentanoate belongs to the family of Alpha Hydroxy Acids and Derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 2-hydroxy-4-methylpentanoic acid	Generator
Ethyl 2-hydroxy-4-methylpentanoate	MeSH
Ethyl DL-leucic acid	Generator

Chemical Formula

C₈H₁₆O₃

Average Molecular Weight

160.2108

Monoisotopic Molecular Weight

160.109944378

IUPAC Name

ethyl 2-hydroxy-4-methylpentanoate

Traditional Name

ethyl 2-hydroxy-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(O)CC(C)C

InChI Identifier

InChI=1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3

InChI Key

QRHOWVDPHIXNEN-UHFFFAOYSA-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
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0059867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.6 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.28	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.03 m³·mol⁻¹	ChemAxon
Polarizability	18.02 Å³	ChemAxon
Number of Rings	0	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

HMDB0059867

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

112030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethyl 2-hydroxy-4-methylpentanoate (CFc000040337)

MOL for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

3D MOL for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

3D SDF for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

3D-SDF for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

PDB for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

3D PDB for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

SMILES for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

INCHI for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

Structure for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)

3D Structure for CFc000040337 (Ethyl 2-hydroxy-4-methylpentanoate)