ChemFOnt: Showing chemical card for 2,6-dimethyl-trans-2-heptenoyl-CoA (CFc000042606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:12 UTC

Chemfont ID

CFc000042606

Molecule Identification

Common Name

2,6-dimethyl-trans-2-heptenoyl-CoA

Definition

2,6-dimethyl-trans-2-heptenoyl-CoA is also known as Dimethyl 1,3-acetonedicarboxylate or Dimethyl 3-oxopentanedioate. 2,6-dimethyl-trans-2-heptenoyl-CoA is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethyl 1,3-acetonedicarboxylate	MeSH
Dimethyl 3-oxopentanedioate	MeSH
1,5-Dimethyl 3-oxopentanedioic acid	Generator

Chemical Formula

C₇H₁₀O₅

Average Molecular Weight

174.152

Monoisotopic Molecular Weight

174.052823422

IUPAC Name

1,5-dimethyl 3-oxopentanedioate

Traditional Name

1,5-dimethyl 3-oxopentanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)CC(=O)OC

InChI Identifier

InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3

InChI Key

RNJOKCPFLQMDEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Fatty acid ester
Fatty acid methyl ester
Dicarboxylic acid or derivatives
Fatty acyl
1,3-dicarbonyl compound
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062194)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	36.1 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	0.18	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.42 m³·mol⁻¹	ChemAxon
Polarizability	16.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062377

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

74591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-dimethyl-trans-2-heptenoyl-CoA (CFc000042606)

MOL for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D MOL for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D SDF for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D-SDF for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

PDB for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D PDB for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

SMILES for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

INCHI for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

Structure for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)

3D Structure for CFc000042606 (2,6-dimethyl-trans-2-heptenoyl-CoA)