ChemFOnt: Showing chemical card for (3S),7-Dimethylocta-1,5,7-trien-3-ol (CFc000281914)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:46 UTC

Chemfont ID

CFc000281914

Molecule Identification

Common Name

(3S),7-Dimethylocta-1,5,7-trien-3-ol

Definition

Hotrienol, also known as 3,7-dimethyl-1,5(E),7-octatrien-3-ol, 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 ). Hotrienol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hotrienol can be found in tea, which makes hotrienol a potential biomarker for the consumption of this food product. Hotrienol may be a unique S.cerevisiae (yeast) metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,7-Dimethyl-1,5(e),7-octatrien-3-ol	MeSH

Chemical Formula

C₁₀H₁₆O

Average Molecular Weight

152.237

Monoisotopic Molecular Weight

152.120115135

IUPAC Name

(5E)-3,7-dimethylocta-1,5,7-trien-3-ol

Traditional Name

(5E)-3,7-dimethylocta-1,5,7-trien-3-ol

CAS Registry Number

None

SMILES

[H]\C(CC(C)(O)C=C)=C(\[H])C(C)=C

InChI Identifier

InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+

InChI Key

ZJIQIJIQBTVTDY-VOTSOKGWSA-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 (HMDB: HMDB0302398)

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
logP	2.34	ChemAxon
pKa (Strongest Acidic)	18.37	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.25 m³·mol⁻¹	ChemAxon
Polarizability	18.32 Å³	ChemAxon
Number of Rings	0	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

HMDB0302398

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004412

KNApSAcK ID

C00052670

Chemspider ID

4518161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5366264

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3S),7-Dimethylocta-1,5,7-trien-3-ol (CFc000281914)

MOL for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

3D MOL for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

3D SDF for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

3D-SDF for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

PDB for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

3D PDB for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

SMILES for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

INCHI for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

Structure for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)

3D Structure for CFc000281914 ((3S),7-Dimethylocta-1,5,7-trien-3-ol)