ChemFOnt: Showing chemical card for Octa-trans-3-cis-5-dien-2-one (CFc000281948)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:50 UTC

Chemfont ID

CFc000281948

Molecule Identification

Common Name

Octa-trans-3-cis-5-dien-2-one

Definition

Octa-trans-3-cis-5-dien-2-one, also known as (e,z)-3,5-octadien-2-one, 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'. Octa-trans-3-cis-5-dien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Octa-trans-3-cis-5-dien-2-one can be found in tea, which makes octa-trans-3-cis-5-dien-2-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e,Z)-3,5-Octadien-2-one	MeSH

Chemical Formula

C₈H₁₂O

Average Molecular Weight

124.183

Monoisotopic Molecular Weight

124.088815006

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

[H]\C(CC)=C(/[H])\C(\[H])=C(/[H])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-SCFJQAPRSA-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

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302432)

Not Available

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	15.05 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

HMDB0302432

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004555

KNApSAcK ID

Not Available

Chemspider ID

4933202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427789

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octa-trans-3-cis-5-dien-2-one (CFc000281948)

MOL for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

3D MOL for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

3D SDF for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

3D-SDF for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

PDB for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

3D PDB for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

SMILES for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

INCHI for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

Structure for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)

3D Structure for CFc000281948 (Octa-trans-3-cis-5-dien-2-one)