ChemFOnt: Showing chemical card for 3-Methylidene-4-oxopentyl angelate (CFc000282015)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:58 UTC

Chemfont ID

CFc000282015

Molecule Identification

Common Name

3-Methylidene-4-oxopentyl angelate

Definition

3-methylidene-4-oxopentyl angelate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-methylidene-4-oxopentyl angelate is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylidene-4-oxopentyl angelate can be found in roman camomile, which makes 3-methylidene-4-oxopentyl angelate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methylidene-4-oxopentyl (2Z)-2-methylbut-2-enoic acid	Generator
3-Methylidene-4-oxopentyl angelic acid	Generator

Chemical Formula

C₁₁H₁₆O₃

Average Molecular Weight

196.2429

Monoisotopic Molecular Weight

196.109944378

IUPAC Name

3-methylidene-4-oxopentyl (2Z)-2-methylbut-2-enoate

Traditional Name

3-methylidene-4-oxopentyl (2Z)-2-methylbut-2-enoate

CAS Registry Number

None

SMILES

C\C=C(\C)C(=O)OCCC(=C)C(C)=O

InChI Identifier

InChI=1S/C11H16O3/c1-5-8(2)11(13)14-7-6-9(3)10(4)12/h5H,3,6-7H2,1-2,4H3/b8-5-

InChI Key

BYOAHAKIXHJNTC-YVMONPNESA-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
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302499)

Food

Herb and spice

Herb

Roman camomile (FooDB: FOOD00046)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.48	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	19.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.56 m³·mol⁻¹	ChemAxon
Polarizability	21.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302499

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004817

KNApSAcK ID

Not Available

Chemspider ID

59696672

KEGG Compound ID

Not Available

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 3-Methylidene-4-oxopentyl angelate (CFc000282015)

MOL for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

3D MOL for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

3D SDF for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

3D-SDF for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

PDB for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

3D PDB for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

SMILES for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

INCHI for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

Structure for CFc000282015 (3-Methylidene-4-oxopentyl angelate)

3D Structure for CFc000282015 (3-Methylidene-4-oxopentyl angelate)