ChemFOnt: Showing chemical card for Hex-cis-3-en-1-al (CFc000281932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:48 UTC

Chemfont ID

CFc000281932

Molecule Identification

Common Name

Hex-cis-3-en-1-al

Definition

Hex-cis-3-en-1-al, also known as (Z)-3-hexenal, 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, hex-cis-3-en-1-al is considered to be a fatty aldehyde lipid molecule. Hex-cis-3-en-1-al is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-cis-3-en-1-al can be found in corn, highbush blueberry, and tea, which makes hex-cis-3-en-1-al a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-3-Hexenal	MeSH
3-Hexenal	MeSH

Chemical Formula

C₆H₁₀O

Average Molecular Weight

98.145

Monoisotopic Molecular Weight

98.073164942

IUPAC Name

(3E)-hex-3-enal

Traditional Name

3-hexenal, (E)-

CAS Registry Number

None

SMILES

[H]\C(CC)=C(\[H])CC=O

InChI Identifier

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+

InChI Key

GXANMBISFKBPEX-ONEGZZNKSA-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 (LMFA06000003 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302416)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Tea

Fruit

Berry

Highbush blueberry (FooDB: FOOD00191)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.44 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.29	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	18.39	ChemAxon
pKa (Strongest Basic)	-7	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	3	ChemAxon
Refractivity	31.26 m³·mol⁻¹	ChemAxon
Polarizability	11.56 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

HMDB0302416

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004493

KNApSAcK ID

C00048948

Chemspider ID

558311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

643139

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-cis-3-en-1-al (CFc000281932)

MOL for CFc000281932 (Hex-cis-3-en-1-al)

3D MOL for CFc000281932 (Hex-cis-3-en-1-al)

3D SDF for CFc000281932 (Hex-cis-3-en-1-al)

3D-SDF for CFc000281932 (Hex-cis-3-en-1-al)

PDB for CFc000281932 (Hex-cis-3-en-1-al)

3D PDB for CFc000281932 (Hex-cis-3-en-1-al)

SMILES for CFc000281932 (Hex-cis-3-en-1-al)

INCHI for CFc000281932 (Hex-cis-3-en-1-al)

Structure for CFc000281932 (Hex-cis-3-en-1-al)

3D Structure for CFc000281932 (Hex-cis-3-en-1-al)