Summary

IMPPAT Phytochemical identifier: IMPHY016422

Phytochemical name: 4-Isopropylsalicylaldehyde

Synonymous chemical names:
4-isopropyl salicylaldehyde

External chemical identifiers:
CID:10149024, ChEMBL:CHEMBL353354, ZINC:ZINC000013589376, SureChEMBL:SCHEMBL676459, MolPort-029-006-892

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Chemical structure information

SMILES:
O=Cc1ccc(cc1O)C(C)C

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

InChIKey:
NSLDZVUVKUIYNL-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6O)))CC)C

Functional groups:
cC=O, cO

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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: 0.586

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Chemical structure download