ChemFOnt: Showing chemical card for 2-Ethylsuberic acid (CFc000040187)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:32 UTC

Chemfont ID

CFc000040187

Molecule Identification

Common Name

2-Ethylsuberic acid

Definition

2-Ethylsuberic acid (CAS Number 3971-33-3) is an ethyl ester of suberic acid. Suberic acid, also octanedioic acid, is a dicarboxylic acid, with formula C8H14O4. It is a colorless crystalline solid used in drug syntheses and plastics manufacture.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethylsuberate	Generator
2-Ethyloctanedioate	HMDB
2-Ethylsuberic acid	ChEBI

Chemical Formula

C₁₀H₁₈O₄

Average Molecular Weight

202.2475

Monoisotopic Molecular Weight

202.120509064

IUPAC Name

2-ethyloctanedioic acid

Traditional Name

2-ethyloctanedioic acid

CAS Registry Number

3971-33-3

SMILES

CCC(CCCCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)

InChI Key

WUDDSDIHJHPJRP-UHFFFAOYSA-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
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:68453 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059708)

Source

Exogenous

Exogenous (HMDB: HMDB0059708)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.32 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.37	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.12 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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

HMDB0059708

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

19872

PDB ID

Not Available

ChEBI ID

68453

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Ethylsuberic acid (CFc000040187)

MOL for CFc000040187 (2-Ethylsuberic acid)

3D MOL for CFc000040187 (2-Ethylsuberic acid)

3D SDF for CFc000040187 (2-Ethylsuberic acid)

3D-SDF for CFc000040187 (2-Ethylsuberic acid)

PDB for CFc000040187 (2-Ethylsuberic acid)

3D PDB for CFc000040187 (2-Ethylsuberic acid)

SMILES for CFc000040187 (2-Ethylsuberic acid)

INCHI for CFc000040187 (2-Ethylsuberic acid)

Structure for CFc000040187 (2-Ethylsuberic acid)

3D Structure for CFc000040187 (2-Ethylsuberic acid)