Dimethyl (3-oxocyclohexyl)malonate (CHEBI:177781)

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CHEBI:177781 - Dimethyl (3-oxocyclohexyl)malonate

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ChEBI ID	CHEBI:177781
ChEBI Name	Dimethyl (3-oxocyclohexyl)malonate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C11H16O5
Net Charge	0
Average Mass	228.244
Monoisotopic Mass	228.09977
SMILES	COC(=O)C(C(=O)OC)C1CCCC(=O)C1
InChI	InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3
InChIKey	XRRVFMYYAGGSJO-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Sus scrofa (ncbitaxon:9823)	sausage (ENVO:00002166)	MetaboLights (MTBLS2871)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Dimethyl (3-oxocyclohexyl)malonate (CHEBI:177781) is a dicarboxylic acid (CHEBI:35692)

IUPAC Name
dimethyl 2-(3-oxocyclohexyl)propanedioate

Manual Xrefs	Databases
318098	ChemSpider
HMDB0032496	HMDB