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

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Chemical structure information

SMILES:
OC(=O)C1CC=C(C1(C)C)C

InChI:
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-N

DeepSMILES:
OC=O)CCC=CC5C)C))C

Functional groups:
CC(=O)O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 1.872

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Chemical structure download