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CHEBI:28045 - (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid

ChEBI IDCHEBI:28045
ChEBI Name(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
Stars
DefinitionA 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group.
Secondary ChEBI IDsCHEBI:1244, CHEBI:37436
Last Modified25 May 2022
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC10H14O3
Net Charge0
Average Mass182.219
Monoisotopic Mass182.09429
SMILESCC1=CC(=O)C(CC(=O)O)C1(C)C
InChIInChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)
InChIKeyUJJNLVMCZZZXFW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045) has functional parent acetic acid (CHEBI:15366)
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045) is a 4-oxo monocarboxylic acid (CHEBI:35950)
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045) is a cyclic ketone (CHEBI:3992)
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045) is conjugate acid of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate (CHEBI:19733)
Incoming Relation(s)
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) has functional parent (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045)
[(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid (CHEBI:64817) is a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045)
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate (CHEBI:19733) is conjugate base of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045)
IUPAC Name 
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
Synonyms  Source
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acidKEGG COMPOUND
2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acidChemIDplus
OtmcpaChemIDplus
Manual XrefsDatabases
C07159KEGG COMPOUND
Registry NumbersSources
Beilstein:3263762Beilstein
Reaxys:3263762Reaxys
CAS:1130-49-0KEGG COMPOUND
CAS:1130-49-0ChemIDplus
Citations