ChemFOnt: Showing chemical card for 2,6-Dimethyloct-7-ene-2,3,6-triol (CFc000333579)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:48 UTC

Chemfont ID

CFc000333579

Molecule Identification

Common Name

2,6-Dimethyloct-7-ene-2,3,6-triol

Definition

2,6-dimethyl-7-octene-2,3,6-triol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2,6-dimethyl-7-octene-2,3,6-triol is considered to be a fatty alcohol lipid molecule. 2,6-dimethyl-7-octene-2,3,6-triol is soluble (in water) and a very weakly acidic compound (based on its pKa). 2,6-dimethyl-7-octene-2,3,6-triol can be found in alcoholic beverages, common grape, and fruits, which makes 2,6-dimethyl-7-octene-2,3,6-triol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.267

Monoisotopic Molecular Weight

188.141244504

IUPAC Name

2,6-dimethyloct-7-ene-2,3,6-triol

Traditional Name

2,6-dimethyloct-7-ene-2,3,6-triol

CAS Registry Number

73815-21-1

SMILES

CC(C)(O)C(O)CCC(C)(O)C=C

InChI Identifier

InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3

InChI Key

CNYFGLAROLNGDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0038186)

Food

Fruit

Berry

Grape (FooDB: FOOD00369)

Tropical fruit

Papaya (FooDB: FOOD00041)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	29.6 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.51	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.55 m³·mol⁻¹	ChemAxon
Polarizability	21.37 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

HMDB0038186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017425

KNApSAcK ID

C00010310

Chemspider ID

10260607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15241411

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-Dimethyloct-7-ene-2,3,6-triol (CFc000333579)

MOL for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

3D MOL for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

3D SDF for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

3D-SDF for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

PDB for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

3D PDB for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

SMILES for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

INCHI for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

Structure for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)

3D Structure for CFc000333579 (2,6-Dimethyloct-7-ene-2,3,6-triol)