Summary

IMPPAT Phytochemical identifier: IMPHY017741

Phytochemical name: 2-Isopropyl-4-methylphenol

Synonymous chemical names:
4-methyl-2-isopropylphenol (isothymol)

External chemical identifiers:
CID:78153, ChEMBL:CHEMBL2288299, ZINC:ZINC000001691010, FDASRS:RIM60IN3PY, SureChEMBL:SCHEMBL852892, MolPort-006-116-196

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Chemical structure information

SMILES:
Cc1ccc(c(c1)C(C)C)O

InChI:
InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3

InChIKey:
DSTPUJAJSXTJHM-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)CC)C)))O

Functional groups:
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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 0.112

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Chemical structure download