ChemFOnt: Showing chemical card for 2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo- (CFc000235752)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:42 UTC

Chemfont ID

CFc000235752

Molecule Identification

Common Name

2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-

Definition

Penicillic acid, also known as penicillate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on Penicillic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Penicillate	Generator
Acid, penicillic	MeSH

Chemical Formula

C₈H₁₀O₄

Average Molecular Weight

170.1626

Monoisotopic Molecular Weight

170.057908808

IUPAC Name

3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

Traditional Name

penicillic acid

CAS Registry Number

Not Available

SMILES

COC(=CC(O)=O)C(=O)C(C)=C

InChI Identifier

InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)

InChI Key

VOUGEZYPVGAPBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Branched fatty acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Acryloyl-group
Enone
Vinylogous ester
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

butenolide (CHEBI:53395 )

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	5.1 g/L	ALOGPS
logP	1.15	ALOGPS
logP	1.03	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.88 m³·mol⁻¹	ChemAxon
Polarizability	16.21 Å³	ChemAxon
Number of Rings	0	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

HMDB0256228

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00024006

Chemspider ID

6758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Penicillic acid

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 2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo- (CFc000235752)

MOL for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

3D MOL for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

3D SDF for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

3D-SDF for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

PDB for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

3D PDB for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

SMILES for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

INCHI for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

Structure for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)

3D Structure for CFc000235752 (2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-)