ChemFOnt: Showing chemical card for 2-Naphthalen-1-ylbutanoic acid (CFc000223490)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:11 UTC

Chemfont ID

CFc000223490

Molecule Identification

Common Name

2-Naphthalen-1-ylbutanoic acid

Definition

2-Naphthalen-1-ylbutanoic acid belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on 2-Naphthalen-1-ylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Naphthalen-1-ylbutanoate	Generator

Chemical Formula

C₁₄H₁₄O₂

Average Molecular Weight

214.264

Monoisotopic Molecular Weight

214.099379691

IUPAC Name

2-(naphthalen-1-yl)butanoic acid

Traditional Name

2-(naphthalen-1-yl)butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C(O)=O)C1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C14H14O2/c1-2-11(14(15)16)13-9-5-7-10-6-3-4-8-12(10)13/h3-9,11H,2H2,1H3,(H,15,16)

InChI Key

QHYDAWFCHGDWNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Monocarboxylic acid or derivatives
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.59	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.99 m³·mol⁻¹	ChemAxon
Polarizability	23.17 Å³	ChemAxon
Number of Rings	2	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

HMDB0243954

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

362286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

409397

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Naphthalen-1-ylbutanoic acid (CFc000223490)

MOL for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

3D MOL for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

3D SDF for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

3D-SDF for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

PDB for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

3D PDB for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

SMILES for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

INCHI for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

Structure for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)

3D Structure for CFc000223490 (2-Naphthalen-1-ylbutanoic acid)