Summary

IMPPAT Phytochemical identifier: IMPHY015377

Phytochemical name: 4'-Isopropylacetophenone

Synonymous chemical names:
4-isopropylacetophenone

External chemical identifiers:
CID:12578, ZINC:ZINC000001648505, FDASRS:742ZKZ2A6D, SureChEMBL:SCHEMBL182327, MolPort-000-156-631

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Chemical structure information

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

InChI:
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3

InChIKey:
PDLCCNYKIIUWHA-UHFFFAOYSA-N

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

Functional groups:
cC(C)=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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.55

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Chemical structure download