ChemFOnt: Showing chemical card for Tritriacontanone (CFc000282501)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:55 UTC

Chemfont ID

CFc000282501

Molecule Identification

Common Name

Tritriacontanone

Definition

Tritriacontanone is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Tritriacontanone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tritriacontanone can be found in potato, which makes tritriacontanone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₆₆O

Average Molecular Weight

478.8765

Monoisotopic Molecular Weight

478.511366734

IUPAC Name

tritriacontan-2-one

Traditional Name

tritriacontan-2-one

CAS Registry Number

None

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3

InChI Key

NJPSQBXYMKTWBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a ketone (CPD-7904 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302985)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.6e-06 g/L	ALOGPS
logP	10.77	ALOGPS
logP	13.7	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	154.25 m³·mol⁻¹	ChemAxon
Polarizability	69.84 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

HMDB0302985

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007153

KNApSAcK ID

C00034910

Chemspider ID

476843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

547869

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tritriacontanone (CFc000282501)

MOL for CFc000282501 (Tritriacontanone)

3D MOL for CFc000282501 (Tritriacontanone)

3D SDF for CFc000282501 (Tritriacontanone)

3D-SDF for CFc000282501 (Tritriacontanone)

PDB for CFc000282501 (Tritriacontanone)

3D PDB for CFc000282501 (Tritriacontanone)

SMILES for CFc000282501 (Tritriacontanone)

INCHI for CFc000282501 (Tritriacontanone)

Structure for CFc000282501 (Tritriacontanone)

3D Structure for CFc000282501 (Tritriacontanone)