ChemFOnt: Showing chemical card for 6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione (CFc000334583)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:26:34 UTC

Chemfont ID

CFc000334583

Molecule Identification

Common Name

6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione

Definition

6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione 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. 6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione can be found in potato, which makes 6,10-dimethylspiro[4.5]-dec-6-en-2,8-dione a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,10-Dimethylspiro[4.5]dec-6-ene-2,8-dione	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

Traditional Name

6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione

CAS Registry Number

84413-75-2

SMILES

CC1CC(=O)C=C(C)C11CCC(=O)C1

InChI Identifier

InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3

InChI Key

OGDKSKNHHSXJNA-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
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036734)

Source

Endogenous

Endogenous (HMDB: HMDB0036734)

Plant

Plant (HMDB: HMDB0036734)

Exogenous

Food

Food (HMDB: HMDB0036734)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036734)

Role

Biological role

Energy source (HMDB: HMDB0036734)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036734)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.24 m³·mol⁻¹	ChemAxon
Polarizability	21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036734

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007082

KNApSAcK ID

C00058220

Chemspider ID

513962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

591228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione (CFc000334583)

MOL for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

3D MOL for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

3D SDF for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

3D-SDF for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

PDB for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

3D PDB for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

SMILES for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

INCHI for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

Structure for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)

3D Structure for CFc000334583 (6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione)