ChemFOnt: Showing chemical card for Dec-2-en-1-al (CFc000282669)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:14 UTC

Chemfont ID

CFc000282669

Molecule Identification

Common Name

Dec-2-en-1-al

Definition

Dec-2-en-1-al 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. Dec-2-en-1-al is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dec-2-en-1-al can be found in carrot and wild carrot, which makes dec-2-en-1-al a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O

Average Molecular Weight

156.269

Monoisotopic Molecular Weight

156.151415264

IUPAC Name

dec-2-en-1-ol

Traditional Name

dec-2-en-1-ol

CAS Registry Number

None

SMILES

CCCCCCCC=CCO

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3

InChI Key

QOPYYRPCXHTOQZ-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: HMDB0303153)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.27	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	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	7	ChemAxon
Refractivity	50.7 m³·mol⁻¹	ChemAxon
Polarizability	20.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303153

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007987

KNApSAcK ID

C00056183

Chemspider ID

79057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87630

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dec-2-en-1-al (CFc000282669)

MOL for CFc000282669 (Dec-2-en-1-al)

3D MOL for CFc000282669 (Dec-2-en-1-al)

3D SDF for CFc000282669 (Dec-2-en-1-al)

3D-SDF for CFc000282669 (Dec-2-en-1-al)

PDB for CFc000282669 (Dec-2-en-1-al)

3D PDB for CFc000282669 (Dec-2-en-1-al)

SMILES for CFc000282669 (Dec-2-en-1-al)

INCHI for CFc000282669 (Dec-2-en-1-al)

Structure for CFc000282669 (Dec-2-en-1-al)

3D Structure for CFc000282669 (Dec-2-en-1-al)