ChemFOnt: Showing chemical card for 2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid (CFc000163660)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:42 UTC

Chemfont ID

CFc000163660

Molecule Identification

Common Name

2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid

Definition

2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review a small amount of articles have been published on 2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,6-Dioxocyclohex-1-en-1-yl)-2-hydroxyacetate	Generator

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.147

Monoisotopic Molecular Weight

184.037173358

IUPAC Name

2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid

Traditional Name

(3,6-dioxocyclohex-1-en-1-yl)(hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

OC(C(O)=O)C1=CC(=O)CCC1=O

InChI Identifier

InChI=1S/C8H8O5/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h3,7,11H,1-2H2,(H,12,13)

InChI Key

BYLLACYBWXDPFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Hydroxy acid
Alpha-hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	25 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-0.53	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.92 m³·mol⁻¹	ChemAxon
Polarizability	16.31 Å³	ChemAxon
Number of Rings	1	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

HMDB0183290

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 2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid (CFc000163660)

MOL for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

3D MOL for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

3D SDF for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

3D-SDF for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

PDB for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

3D PDB for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

SMILES for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

INCHI for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

Structure for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)

3D Structure for CFc000163660 (2-(3,6-dioxocyclohex-1-en-1-yl)-2-hydroxyacetic acid)