ChemFOnt: Showing chemical card for 2,6-Dimethylocta-3,7-diene-1,6-diol (CFc000282610)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:07 UTC

Chemfont ID

CFc000282610

Molecule Identification

Common Name

2,6-Dimethylocta-3,7-diene-1,6-diol

Definition

2,6-dimethylocta-3,7-diene-1,6-diol, also known as (6e)-8-hydroxylinalool, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, 2,6-dimethylocta-3,7-diene-1,6-diol is considered to be a fatty alcohol lipid molecule. 2,6-dimethylocta-3,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-3,7-diene-1,6-diol can be found in ginger, which makes 2,6-dimethylocta-3,7-diene-1,6-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6E)-8-Hydroxylinalool	ChEBI
(e)-3,7-Dimethylocta-1,6-diene-3,8-diol	ChEBI

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2E)-2,6-dimethylocta-2,7-diene-1,6-diol

Traditional Name

(6E)-8-hydroxylinalool

CAS Registry Number

None

SMILES

[H]OC\C(C)=C\CCC(C)(O[H])C=C

InChI Identifier

InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+

InChI Key

NSMIMJYEKVSYMT-RMKNXTFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octadienediol (CHEBI:15662 )
Fatty alcohols (LMFA05000099 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303094)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.55 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.37	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-1.3	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	5	ChemAxon
Refractivity	51.98 m³·mol⁻¹	ChemAxon
Polarizability	20.25 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