ChemFOnt: Showing chemical card for (+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol (CFc000333492)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:38 UTC

Chemfont ID

CFc000333492

Molecule Identification

Common Name

(+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol

Definition

(+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol can be found in tea, which makes (+)-(3s)-3,7-dimethyl-1,5-octadiene-3,7-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

2,6-dimethylocta-3,7-diene-2,6-diol

Traditional Name

2,6-dimethylocta-3,7-diene-2,6-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3

InChI Key

QEOHJVNDENHRCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Berry

Grape (FooDB: FOOD00369)

Tea

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.32 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.38	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.78	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.16 m³·mol⁻¹	ChemAxon
Polarizability	19.82 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

HMDB0302399

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004413

KNApSAcK ID

Not Available

Chemspider ID

23253407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527050

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol (CFc000333492)

MOL for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

3D MOL for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

3D SDF for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

3D-SDF for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

PDB for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

3D PDB for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

SMILES for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

INCHI for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

Structure for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)

3D Structure for CFc000333492 ((+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol)