ChemFOnt: Showing chemical card for 3,4-Methylenepimelic acid (CFc000040208)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:34 UTC

Chemfont ID

CFc000040208

Molecule Identification

Common Name

3,4-Methylenepimelic acid

Definition

3,4-Methylenepimelic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Methylenepimelate	Generator
3,4-Dimethylideneheptanedioate	Generator

Chemical Formula

C₉H₁₂O₄

Average Molecular Weight

184.1892

Monoisotopic Molecular Weight

184.073558872

IUPAC Name

3,4-dimethylideneheptanedioic acid

Traditional Name

3,4-dimethylideneheptanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=C)C(=C)CC(O)=O

InChI Identifier

InChI=1S/C9H12O4/c1-6(3-4-8(10)11)7(2)5-9(12)13/h1-5H2,(H,10,11)(H,12,13)

InChI Key

CSNVGEOLHZRUFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059730)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.41 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.81	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	45.99 m³·mol⁻¹	ChemAxon
Polarizability	18.07 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

HMDB0059730

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

124202121

PDB ID

Not Available

ChEBI ID

89913

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Methylenepimelic acid (CFc000040208)

MOL for CFc000040208 (3,4-Methylenepimelic acid)

3D MOL for CFc000040208 (3,4-Methylenepimelic acid)

3D SDF for CFc000040208 (3,4-Methylenepimelic acid)

3D-SDF for CFc000040208 (3,4-Methylenepimelic acid)

PDB for CFc000040208 (3,4-Methylenepimelic acid)

3D PDB for CFc000040208 (3,4-Methylenepimelic acid)

SMILES for CFc000040208 (3,4-Methylenepimelic acid)

INCHI for CFc000040208 (3,4-Methylenepimelic acid)

Structure for CFc000040208 (3,4-Methylenepimelic acid)

3D Structure for CFc000040208 (3,4-Methylenepimelic acid)