ChemFOnt: Showing chemical card for 4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid (CFc000147321)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:30 UTC

Chemfont ID

CFc000147321

Molecule Identification

Common Name

4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid

Definition

4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review very few articles have been published on 4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(4,6-Dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoate	Generator

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.271

Monoisotopic Molecular Weight

290.079038171

IUPAC Name

4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid

Traditional Name

4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C2=C(C=CC(O)=C2)C(OC(=O)CCC(O)=O)=C1

InChI Identifier

InChI=1S/C15H14O6/c1-8-6-12(21-14(19)5-4-13(17)18)10-3-2-9(16)7-11(10)15(8)20/h2-3,6-7,16,20H,4-5H2,1H3,(H,17,18)

InChI Key

WBZFZSPADSJATN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.54 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	2	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

HMDB0166913

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid (CFc000147321)

MOL for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

3D MOL for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

3D SDF for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

3D-SDF for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

PDB for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

3D PDB for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

SMILES for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

INCHI for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

Structure for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)

3D Structure for CFc000147321 (4-[(4,6-dihydroxy-3-methylnaphthalen-1-yl)oxy]-4-oxobutanoic acid)