ChemFOnt: Showing chemical card for N-1-Dotriacontanol (CFc000333537)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:43 UTC

Chemfont ID

CFc000333537

Molecule Identification

Common Name

N-1-Dotriacontanol

Definition

N-1-dotriacontanol, also known as dotriacontyl alcohol, 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. Thus, N-1-dotriacontanol is considered to be a fatty alcohol lipid molecule. N-1-dotriacontanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). N-1-dotriacontanol can be synthesized from dotriacontane. N-1-dotriacontanol can also be synthesized into 30-methyldotriacontan-1-ol. N-1-dotriacontanol can be found in tea, which makes N-1-dotriacontanol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Dotriacontanol	ChEBI
Dotriacontanol	ChEBI
Dotriacontyl alcohol	ChEBI

Chemical Formula

C₃₂H₆₆O

Average Molecular Weight

466.879

Monoisotopic Molecular Weight

466.511366745

IUPAC Name

dotriacontan-1-ol

Traditional Name

dotriacontanol

CAS Registry Number

6624-79-9

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3

InChI Key

QOEHNLSDMADWEF-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

long-chain primary fatty alcohol (CHEBI:77414 )
Fatty alcohols (LMFA05000458 )
a long-chain alcohol (CPD-7868 )
a primary alcohol (CPD-7868 )
a fatty alcohol (CPD-7868 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.66	ALOGPS
logP	13.25	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	30	ChemAxon
Refractivity	150.96 m³·mol⁻¹	ChemAxon
Polarizability	68.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0168952

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004539

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Dotriacontanol

METLIN ID

Not Available

PubChem Compound

96117

PDB ID

Not Available

ChEBI ID

77414

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-1-Dotriacontanol (CFc000333537)

MOL for CFc000333537 (N-1-Dotriacontanol)

3D MOL for CFc000333537 (N-1-Dotriacontanol)

3D SDF for CFc000333537 (N-1-Dotriacontanol)

3D-SDF for CFc000333537 (N-1-Dotriacontanol)

PDB for CFc000333537 (N-1-Dotriacontanol)

3D PDB for CFc000333537 (N-1-Dotriacontanol)

SMILES for CFc000333537 (N-1-Dotriacontanol)

INCHI for CFc000333537 (N-1-Dotriacontanol)

Structure for CFc000333537 (N-1-Dotriacontanol)

3D Structure for CFc000333537 (N-1-Dotriacontanol)