Showing chemical card for (5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid (CFc000111493)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:14 UTC

Chemfont ID

CFc000111493

Molecule Identification

Common Name

(5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid

Definition

(5e)-2,2,5-trimethyl-7-oxohept-5-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (5e)-2,2,5-trimethyl-7-({7-oxo-7h-furo[3,2-g]chromen-4-yl}oxy)hept-5-enoic acid. It is generated by cyp2c9 enzyme via an o-dealkylation reaction. This o-dealkylation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

[H]\C(C=O)=C(\C)CCC(C)(C)C(O)=O

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INCHI for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

InChI=1S/C10H16O3/c1-8(5-7-11)4-6-10(2,3)9(12)13/h5,7H,4,6H2,1-3H3,(H,12,13)/b8-5+

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Structure for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

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3D Structure for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

Synonyms

Value	Source
(5E)-2,2,5-Trimethyl-7-oxohept-5-enoate	Generator

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.235

Monoisotopic Molecular Weight

184.109944375

IUPAC Name

(5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid

Traditional Name

(5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C=O)=C(\C)CCC(C)(C)C(O)=O

InChI Identifier

InChI=1S/C10H16O3/c1-8(5-7-11)4-6-10(2,3)9(12)13/h5,7H,4,6H2,1-3H3,(H,12,13)/b8-5+

InChI Key

BXZLTBCUYHSSMA-VMPITWQZSA-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

Methyl-branched fatty acids
Unsaturated fatty acids
Enals
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Aldehydes

Substituents

Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Alpha,beta-unsaturated aldehyde
Enal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131084)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	1.87	ALOGPS
logP	2.12	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.87 m³·mol⁻¹	ChemAxon
Polarizability	20.03 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

HMDB0131084

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid (CFc000111493)

MOL for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

3D MOL for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

3D SDF for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

3D-SDF for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

PDB for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

3D PDB for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

SMILES for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

INCHI for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

Structure for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)

3D Structure for CFc000111493 ((5E)-2,2,5-trimethyl-7-oxohept-5-enoic acid)