ChemFOnt: Showing chemical card for Octa-3-5-dien-2-one (CFc000334843)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:00 UTC

Chemfont ID

CFc000334843

Molecule Identification

Common Name

Octa-3-5-dien-2-one

Definition

Trans, trans-3,5-octadien-2-one, also known as (E)-3,(E)-5-octadien-2-one or 3,5-octadien-2-one (e,e), is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon lipid molecule. Trans, trans-3,5-octadien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Trans, trans-3,5-octadien-2-one has a fruity, grassy, and green taste.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-3,(e)-5-Octadien-2-one	HMDB
(e,e)-3,5-Octadien-2-one	HMDB
(e,e)-Octa-3,5-dien-2-one	HMDB
3,5-(e,e)-Octadien-2-one	HMDB
3,5-Octadien-2-one (e,e)	HMDB
Octa-3(e),5(e)-dien-2-one	HMDB
trans,trans-3,5-Octadien-2-one	HMDB
trans-3,trans-5-Octadien-2-one	HMDB

Chemical Formula

C₈H₁₂O

Average Molecular Weight

124.1803

Monoisotopic Molecular Weight

124.088815006

IUPAC Name

(3E,5E)-octa-3,5-dien-2-one

Traditional Name

(3E,5E)-octa-3,5-dien-2-one

CAS Registry Number

30086-02-3

SMILES

CC\C=C\C=C\C(C)=O

InChI Identifier

InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

InChI Key

LWRKMRFJEUFXIB-YTXTXJHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000017 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0032446)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.22	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	19.73	ChemAxon
pKa (Strongest Basic)	-4.5	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	41.44 m³·mol⁻¹	ChemAxon
Polarizability	15.23 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

HMDB0032446

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009955

KNApSAcK ID

C00052668

Chemspider ID

4509692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352876

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octa-3-5-dien-2-one (CFc000334843)

MOL for CFc000334843 (Octa-3-5-dien-2-one)

3D MOL for CFc000334843 (Octa-3-5-dien-2-one)

3D SDF for CFc000334843 (Octa-3-5-dien-2-one)

3D-SDF for CFc000334843 (Octa-3-5-dien-2-one)

PDB for CFc000334843 (Octa-3-5-dien-2-one)

3D PDB for CFc000334843 (Octa-3-5-dien-2-one)

SMILES for CFc000334843 (Octa-3-5-dien-2-one)

INCHI for CFc000334843 (Octa-3-5-dien-2-one)

Structure for CFc000334843 (Octa-3-5-dien-2-one)

3D Structure for CFc000334843 (Octa-3-5-dien-2-one)