ChemFOnt: Showing chemical card for 3,5-Dihydroxy-4-methoxybenzaldehyde (CFc000281284)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:31 UTC

Chemfont ID

CFc000281284

Molecule Identification

Common Name

3,5-Dihydroxy-4-methoxybenzaldehyde

Definition

3,5-dihydroxy-4-methoxybenzaldehyde is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3,5-dihydroxy-4-methoxybenzaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-4-methoxybenzaldehyde can be found in date, which makes 3,5-dihydroxy-4-methoxybenzaldehyde a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₈O₄

Average Molecular Weight

168.1467

Monoisotopic Molecular Weight

168.042258744

IUPAC Name

3,5-dihydroxy-4-methoxybenzaldehyde

Traditional Name

3,5-dihydroxy-4-methoxybenzaldehyde

CAS Registry Number

29865-85-8

SMILES

COC1=C(O)C=C(C=O)C=C1O

InChI Identifier

InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3

InChI Key

UAFQVVYJCLAIGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Hydroxybenzaldehyde
Phenoxy compound
Anisole
Benzaldehyde
Methoxybenzene
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Ether
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301768)

Food

Fruit

Other fruit

Date (FooDB: FOOD00135)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.29 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.92	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.07 m³·mol⁻¹	ChemAxon
Polarizability	15.76 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

HMDB0301768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000821

KNApSAcK ID

Not Available

Chemspider ID

13194570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12928004

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dihydroxy-4-methoxybenzaldehyde (CFc000281284)

MOL for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

3D MOL for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

3D SDF for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

3D-SDF for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

PDB for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

3D PDB for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

SMILES for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

INCHI for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

Structure for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)

3D Structure for CFc000281284 (3,5-Dihydroxy-4-methoxybenzaldehyde)