Summary

IMPPAT Phytochemical identifier: IMPHY000609

Phytochemical name: 4-Isopropylbenzoic acid

Synonymous chemical names:
cumic acid, cuminic acid

External chemical identifiers:
CID:10820, ChEMBL:CHEMBL116158, ChEBI:28122, ZINC:ZINC000000151915, FDASRS:6LP0WTM1JB, SureChEMBL:SCHEMBL105270, MolPort-000-490-659

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Chemical structure information

SMILES:
CC(c1ccc(cc1)C(=O)O)C

InChI:
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey:
CKMXAIVXVKGGFM-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))C=O)O))))))C

Functional groups:
cC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.273

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Chemical structure download