ChemFOnt: Showing chemical card for 1-p-Menthen-3-one (CFc000282266)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:28 UTC

Chemfont ID

CFc000282266

Molecule Identification

Common Name

1-p-Menthen-3-one

Definition

1-p-menthen-3-one is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 1-p-menthen-3-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-p-menthen-3-one can be found in cornmint, which makes 1-p-menthen-3-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₄O₄

Average Molecular Weight

332.3544

Monoisotopic Molecular Weight

332.148455148

IUPAC Name

1-(2,4-dinitrophenyl)-2-[(1Z)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ylidene]hydrazine

Traditional Name

1-(2,4-dinitrophenyl)-2-[(1Z)-6-isopropyl-3-methylcyclohex-2-en-1-ylidene]hydrazine

CAS Registry Number

None

SMILES

CC(C)C1CCC(C)=C\C1=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C16H20N4O4/c1-10(2)13-6-4-11(3)8-15(13)18-17-14-7-5-12(19(21)22)9-16(14)20(23)24/h5,7-10,13,17H,4,6H2,1-3H3/b18-15+

InChI Key

DIJWSVXPJDGEIA-OBGWFSINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
P-menthane monoterpenoid
Nitrobenzene
Nitroaromatic compound
Phenylhydrazine
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Organic oxoazanium
Hydrazone
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic zwitterion
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302750)

Food

Herb and spice

Herb

Cornmint (FooDB: FOOD00111)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	4.48	ALOGPS
logP	5.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.73 m³·mol⁻¹	ChemAxon
Polarizability	34.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302750

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006045

KNApSAcK ID

Not Available

Chemspider ID

7876720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9602598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-p-Menthen-3-one (CFc000282266)

MOL for CFc000282266 (1-p-Menthen-3-one)

3D MOL for CFc000282266 (1-p-Menthen-3-one)

3D SDF for CFc000282266 (1-p-Menthen-3-one)

3D-SDF for CFc000282266 (1-p-Menthen-3-one)

PDB for CFc000282266 (1-p-Menthen-3-one)

3D PDB for CFc000282266 (1-p-Menthen-3-one)

SMILES for CFc000282266 (1-p-Menthen-3-one)

INCHI for CFc000282266 (1-p-Menthen-3-one)

Structure for CFc000282266 (1-p-Menthen-3-one)

3D Structure for CFc000282266 (1-p-Menthen-3-one)