ChemFOnt: Showing chemical card for (Z)-3,5-Hexadienyl butyrate (CFc000281351)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:39 UTC

Chemfont ID

CFc000281351

Molecule Identification

Common Name

(Z)-3,5-Hexadienyl butyrate

Definition

(z)-3,5-hexadienyl butyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid (z)-3,5-hexadienyl butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3,5-hexadienyl butyrate can be found in passion fruit, which makes (z)-3,5-hexadienyl butyrate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3Z)-Hexa-3,5-dien-1-yl butanoic acid	Generator
(Z)-3,5-Hexadienyl butyric acid	Generator

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

IUPAC Name

(3Z)-hexa-3,5-dien-1-yl butanoate

Traditional Name

(Z)-3,5-hexadienyl butyrate

CAS Registry Number

69925-34-4

SMILES

CCCC(=O)OCC\C=C/C=C

InChI Identifier

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-

InChI Key

USOPMHKCANPDTP-WAYWQWQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

butyrate ester (CHEBI:453 )
fatty acid ester (CHEBI:453 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301835)

Food

Fruit

Tropical fruit

Passion fruit (FooDB: FOOD00128)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.61	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.88 m³·mol⁻¹	ChemAxon
Polarizability	19.47 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

HMDB0301835

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-3,5-Hexadienyl butyrate (CFc000281351)

MOL for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

3D MOL for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

3D SDF for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

3D-SDF for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

PDB for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

3D PDB for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

SMILES for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

INCHI for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

Structure for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)

3D Structure for CFc000281351 ((Z)-3,5-Hexadienyl butyrate)