ChemFOnt: Showing chemical card for 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone (CFc000282065)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:04 UTC

Chemfont ID

CFc000282065

Molecule Identification

Common Name

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

Definition

4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is a member of the class of compounds known as phenol ethers. Phenol ethers are aromatic compounds containing an ether group substituted with a benzene ring. 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone can be found in sweet orange, which makes 4-(3-methyl-2-butenoxy)-iso-nitroso-acetophenone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₅NO₃

Average Molecular Weight

233.2631

Monoisotopic Molecular Weight

233.105193351

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+

InChI Key

DIKOBVULVNJCCO-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Benzoyl
Aryl ketone
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ketone
Aldoxime
Ether
Oxime
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302549)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.72 m³·mol⁻¹	ChemAxon
Polarizability	25.51 Å³	ChemAxon
Number of Rings	1	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

HMDB0302549

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005088

KNApSAcK ID

C00040826

Chemspider ID

4947380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443357

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)-iso-nitroso-acetophenone (CFc000282065)

MOL for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

3D MOL for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

3D SDF for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

3D-SDF for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

PDB for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

3D PDB for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

SMILES for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

INCHI for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

Structure for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)

3D Structure for CFc000282065 (4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone)