Summary

IMPPAT Phytochemical identifier: IMPHY000293

Phytochemical name: 2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid

Synonymous chemical names:
beta-cyclolavendulic acid, cyclolavandulic acid, beta-

External chemical identifiers:
CID:11095026, ZINC:ZINC000014822357, SureChEMBL:SCHEMBL11356273, MolPort-039-060-935

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Chemical structure information

SMILES:
CC1=C(CCC(C1)(C)C)C(=O)O

InChI:
InChI=1S/C10H16O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-6H2,1-3H3,(H,11,12)

InChIKey:
YTWWEINCKYNWLW-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6)C)C))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.51

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Chemical structure download