ChemFOnt: Showing chemical card for 2,2-Dimethyldecan-1-ol (CFc000282206)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:21 UTC

Chemfont ID

CFc000282206

Molecule Identification

Common Name

2,2-Dimethyldecan-1-ol

Definition

2,2-dimethyldecan-1-ol 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. 2,2-dimethyldecan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 2,2-dimethyldecan-1-ol can be found in black walnut, which makes 2,2-dimethyldecan-1-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₆O

Average Molecular Weight

186.339

Monoisotopic Molecular Weight

186.198365457

IUPAC Name

2,2-dimethyldecan-1-ol

Traditional Name

2,2-dimethyldecan-1-ol

CAS Registry Number

None

SMILES

CCCCCCCCC(C)(C)CO

InChI Identifier

InChI=1S/C12H26O/c1-4-5-6-7-8-9-10-12(2,3)11-13/h13H,4-11H2,1-3H3

InChI Key

OSJLCOMCKUOKDD-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
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: HMDB0302690)

Food

Nut

Black walnut (FooDB: FOOD00093)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0073 g/L	ALOGPS
logP	5	ALOGPS
logP	4.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18	ChemAxon
pKa (Strongest Basic)	-1.5	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	8	ChemAxon
Refractivity	58.61 m³·mol⁻¹	ChemAxon
Polarizability	25.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302690

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005821

KNApSAcK ID

Not Available

Chemspider ID

453639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520069

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2-Dimethyldecan-1-ol (CFc000282206)

MOL for CFc000282206 (2,2-Dimethyldecan-1-ol)

3D MOL for CFc000282206 (2,2-Dimethyldecan-1-ol)

3D SDF for CFc000282206 (2,2-Dimethyldecan-1-ol)

3D-SDF for CFc000282206 (2,2-Dimethyldecan-1-ol)

PDB for CFc000282206 (2,2-Dimethyldecan-1-ol)

3D PDB for CFc000282206 (2,2-Dimethyldecan-1-ol)

SMILES for CFc000282206 (2,2-Dimethyldecan-1-ol)

INCHI for CFc000282206 (2,2-Dimethyldecan-1-ol)

Structure for CFc000282206 (2,2-Dimethyldecan-1-ol)

3D Structure for CFc000282206 (2,2-Dimethyldecan-1-ol)