ChemFOnt: Showing chemical card for 2,6-Dimethylocta-cis-2,7-diene-1,6-diol (CFc000281988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:55 UTC

Chemfont ID

CFc000281988

Molecule Identification

Common Name

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

Definition

2,6-dimethylocta-cis-2,7-diene-1,6-diol is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. 2,6-dimethylocta-cis-2,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-cis-2,7-diene-1,6-diol can be found in papaya, which makes 2,6-dimethylocta-cis-2,7-diene-1,6-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

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

Traditional Name

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

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-TWGQIWQCSA-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

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302472)

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	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	20.16 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

HMDB0302472

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004695

KNApSAcK ID

Not Available

Chemspider ID

4509334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-Dimethylocta-cis-2,7-diene-1,6-diol (CFc000281988)

MOL for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

3D MOL for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

3D SDF for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

3D-SDF for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

PDB for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

3D PDB for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

SMILES for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

INCHI for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

Structure for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)

3D Structure for CFc000281988 (2,6-Dimethylocta-cis-2,7-diene-1,6-diol)