ChemFOnt: Showing chemical card for 5-(3,4-Methylenedioxyphenyl)pentanoic acid (CFc000015135)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:10 UTC

Chemfont ID

CFc000015135

Molecule Identification

Common Name

5-(3,4-Methylenedioxyphenyl)pentanoic acid

Definition

5-(3,4-Methylenedioxyphenyl)pentanoic acid is found in herbs and spices. 5-(3,4-Methylenedioxyphenyl)pentanoic acid is isolated from fruits of Piper longum (long pepper).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(3,4-Methylenedioxyphenyl)pentanoate	Generator
1,3-Benzodioxole-5-pentanoic acid, 9ci	HMDB
Piperhydronic acid	HMDB
Tetrahydropiperinic acid	HMDB
5-(2H-1,3-Benzodioxol-5-yl)pentanoate	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

IUPAC Name

5-(2H-1,3-benzodioxol-5-yl)pentanoic acid

Traditional Name

5-(2H-1,3-benzodioxol-5-yl)pentanoic acid

CAS Registry Number

41917-45-7

SMILES

OC(=O)CCCCC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)

InChI Key

VSLFLWQBWGEPBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Medium-chain fatty acid
Heterocyclic fatty acid
Benzenoid
Fatty acyl
Fatty acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034056)
Cytoplasm (HMDB: HMDB0034056)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034056)

Source

Exogenous

Exogenous (HMDB: HMDB0034056)

Food

Food (HMDB: HMDB0034056)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034056)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034056)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.94 m³·mol⁻¹	ChemAxon
Polarizability	23.48 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

HMDB0034056

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012302

KNApSAcK ID

C00054495

Chemspider ID

4479488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321853

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(3,4-Methylenedioxyphenyl)pentanoic acid (CFc000015135)

MOL for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D MOL for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D SDF for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D-SDF for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

PDB for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D PDB for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

SMILES for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

INCHI for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

Structure for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D Structure for CFc000015135 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)