ChemFOnt: Showing chemical card for 6-Undecenal (CFc000333786)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:13 UTC

Chemfont ID

CFc000333786

Molecule Identification

Common Name

6-Undecenal

Definition

10-undecenal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 10-undecenal is considered to be a fatty aldehyde lipid molecule. 10-undecenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 10-undecenal is an aldehydic, citrus, and fatty tasting compound found in herbs and spices, which makes 10-undecenal a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Undecen-10-al	HMDB
10-Hendecenal	HMDB
10-Undecen-1-al	HMDB
10-Undecenyl aldehyde	HMDB
10-Undecylenealdehyde	HMDB
10-Undecylenic aldehyde	HMDB
Aldehyde C-11, undecylenic	HMDB
C-11 Aldehyde, undecylenic	HMDB
FEMA 3095	HMDB
N-Undecylenic aldehyde	HMDB
N-UNDECYLENIC aldehyde (10-1)	HMDB
Undec-10-en-1-al	HMDB
Undec-10-en-al	HMDB
Undec-10-enal	HMDB
Undecylenaldehyde	HMDB
Undecylene aldehyde	HMDB
Undecylenic aldehyde	HMDB

Chemical Formula

C₁₁H₂₀O

Average Molecular Weight

168.2759

Monoisotopic Molecular Weight

168.151415262

IUPAC Name

undec-10-enal

Traditional Name

10-undecenal

CAS Registry Number

112-45-8

SMILES

C=CCCCCCCCCC=O

InChI Identifier

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2

InChI Key

OFHHDSQXFXLTKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000067 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0031128)

Food

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	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	9	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	21.83 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

HMDB0031128

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003139

KNApSAcK ID

C00056471

Chemspider ID

7895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8187

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Undecenal (CFc000333786)

MOL for CFc000333786 (6-Undecenal)

3D MOL for CFc000333786 (6-Undecenal)

3D SDF for CFc000333786 (6-Undecenal)

3D-SDF for CFc000333786 (6-Undecenal)

PDB for CFc000333786 (6-Undecenal)

3D PDB for CFc000333786 (6-Undecenal)

SMILES for CFc000333786 (6-Undecenal)

INCHI for CFc000333786 (6-Undecenal)

Structure for CFc000333786 (6-Undecenal)

3D Structure for CFc000333786 (6-Undecenal)