ChemFOnt: Showing chemical card for 4-(3-Methyl-2-butenoxy)-acetophenone (CFc000282043)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:01 UTC

Chemfont ID

CFc000282043

Molecule Identification

Common Name

4-(3-Methyl-2-butenoxy)-acetophenone

Definition

4-(3-methyl-2-butenoxy)-acetophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(3-methyl-2-butenoxy)-acetophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-acetophenone can be found in lemon, which makes 4-(3-methyl-2-butenoxy)-acetophenone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.2649

Monoisotopic Molecular Weight

204.115029756

IUPAC Name

1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one

Traditional Name

1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanone

CAS Registry Number

None

SMILES

CC(C)=CCOC1=CC=C(C=C1)C(C)=O

InChI Identifier

InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3

InChI Key

XOZOYJQWZNNARY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Phenoxy compound
Aryl alkyl ketone
Phenol ether
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302527)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.73	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	16.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.04 m³·mol⁻¹	ChemAxon
Polarizability	23.58 Å³	ChemAxon
Number of Rings	1	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

HMDB0302527

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005000

KNApSAcK ID

Not Available

Chemspider ID

8855058

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 4-(3-Methyl-2-butenoxy)-acetophenone (CFc000282043)

MOL for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

3D MOL for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

3D SDF for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

3D-SDF for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

PDB for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

3D PDB for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

SMILES for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

INCHI for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

Structure for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)

3D Structure for CFc000282043 (4-(3-Methyl-2-butenoxy)-acetophenone)