Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000326

Phytochemical name: 4-Isopropylbenzaldehyde

Synonymous chemical names:
Cuminal, cumine aldehyde, Cuminaldehyde, cuminal, cumaldehyde, cumine aldehyde*, cuminaldehyde, cumic aldehyde, p-isopropylbenzaldehyde, cumin aldehyde, 4-isopropylbenzaldehyde, cuminaldehyde*, Cumin aldehyde, cuminic aldehyde

External chemical identifiers:
CID:CID_326, ChEMBL:CHEMBL161577, ChEBI:CHEBI:28671, ZINC:ZINC000000968248, FDASRS:O0893NC35F, SureChEMBL:SCHEMBL87226, MolPort-000-871-215

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Chemical structure information

SMILES:
O=Cc1ccc(cc1)C(C)C

InChI:
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

InChIKey:
WTWBUQJHJGUZCY-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))CC)C

Functional groups:
cC=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: -0.05

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Chemical structure download