Summary
IMPPAT Phytochemical identifier: IMPHY000314
Phytochemical name: 2,2,3-Trimethylcyclopent-3-enecarboxylic acid
Synonymous chemical names:alpha-campholytic-acid, α-campholytic acid
External chemical identifiers:CID:110918
Chemical structure information
SMILES:
OC(=O)C1CC=C(C1(C)C)CInChI:
InChI=1S/C9H14O2/c1-6-4-5-7(8(10)11)9(6,2)3/h4,7H,5H2,1-3H3,(H,10,11)InChIKey:
ZRVJUIDXQSYDBJ-UHFFFAOYSA-NDeepSMILES:
OC=O)CCC=CC5C)C))CFunctional groups:
CC(=O)O, CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CCCC1Scaffold Graph/Node level:
C1CCCC1Scaffold Graph level:
C1CCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic acids and derivativesClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Carboxylic acids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP-Likeness score: 1.872
Chemical structure download