ChemFOnt: Showing chemical card for Dotriacontan-16-ol (CFc000281636)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:13 UTC

Chemfont ID

CFc000281636

Molecule Identification

Common Name

Dotriacontan-16-ol

Definition

Dotriacontan-16-ol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Dotriacontan-16-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dotriacontan-16-ol can be found in common pea, which makes dotriacontan-16-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₆₆O

Average Molecular Weight

466.8658

Monoisotopic Molecular Weight

466.511366734

IUPAC Name

dotriacontan-16-ol

Traditional Name

dotriacontan-16-ol

CAS Registry Number

917473-66-6

SMILES

CCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3

InChI Key

YSFOANWTNKLWRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302120)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	10.62	ALOGPS
logP	13.3	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.48	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	29	ChemAxon
Refractivity	150.7 m³·mol⁻¹	ChemAxon
Polarizability	68.55 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

HMDB0302120

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001881

KNApSAcK ID

C00035086

Chemspider ID

14547155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19832784

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dotriacontan-16-ol (CFc000281636)

MOL for CFc000281636 (Dotriacontan-16-ol)

3D MOL for CFc000281636 (Dotriacontan-16-ol)

3D SDF for CFc000281636 (Dotriacontan-16-ol)

3D-SDF for CFc000281636 (Dotriacontan-16-ol)

PDB for CFc000281636 (Dotriacontan-16-ol)

3D PDB for CFc000281636 (Dotriacontan-16-ol)

SMILES for CFc000281636 (Dotriacontan-16-ol)

INCHI for CFc000281636 (Dotriacontan-16-ol)

Structure for CFc000281636 (Dotriacontan-16-ol)

3D Structure for CFc000281636 (Dotriacontan-16-ol)