ChemFOnt: Showing chemical card for 4-Hydroxy-4-methylcyclohex-2-en-1-one (CFc000334189)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:15:04 UTC

Chemfont ID

CFc000334189

Molecule Identification

Common Name

4-Hydroxy-4-methylcyclohex-2-en-1-one

Definition

Xi-4-hydroxy-4-methyl-2-cyclohexen-1-one is a member of the class of 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. Xi-4-hydroxy-4-methyl-2-cyclohexen-1-one is soluble (in water) and a very weakly acidic compound (based on its pKa). Xi-4-hydroxy-4-methyl-2-cyclohexen-1-one can be found in herbs and spices, which makes xi-4-hydroxy-4-methyl-2-cyclohexen-1-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₀O₂

Average Molecular Weight

126.1531

Monoisotopic Molecular Weight

126.068079564

IUPAC Name

4-hydroxy-4-methylcyclohex-2-en-1-one

Traditional Name

4-hydroxy-4-methylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC1(O)CCC(=O)C=C1

InChI Identifier

InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3

InChI Key

YYSUJSRMFRKVGC-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
Tertiary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0033629)
Extracellular (HMDB: HMDB0033629)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033629)

Source

Exogenous

Exogenous (HMDB: HMDB0033629)

Food

Food (HMDB: HMDB0033629)

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)

Endogenous

Plant

Plant (HMDB: HMDB0033629)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033629)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	86.3 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.54	ChemAxon
logS	-0.16	ALOGPS
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	35.49 m³·mol⁻¹	ChemAxon
Polarizability	13.1 Å³	ChemAxon
Number of Rings	1	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

HMDB0033629

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006151

KNApSAcK ID

Not Available

Chemspider ID

136956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155465

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-4-methylcyclohex-2-en-1-one (CFc000334189)

MOL for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

3D MOL for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

3D SDF for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

3D-SDF for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

PDB for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

3D PDB for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

SMILES for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

INCHI for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

Structure for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)

3D Structure for CFc000334189 (4-Hydroxy-4-methylcyclohex-2-en-1-one)