Summary

IMPPAT Phytochemical identifier: IMPHY015341

Phytochemical name: 3-Isopropylbenzaldehyde

Synonymous chemical names:
3-isopropyl benzaldehyde, 3-isopropylbenzaldehyde

External chemical identifiers:
CID:520680, ZINC:ZINC000008700948, SureChEMBL:SCHEMBL727874, MolPort-000-165-513

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Chemical structure information

SMILES:
O=Cc1cccc(c1)C(C)C

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

InChIKey:
FFQXEFNKZVGJDI-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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: -0.121

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Chemical structure download