Summary

IMPPAT Phytochemical identifier: IMPHY005268

Phytochemical name: 4-Isopropyl-3-methylphenol

Synonymous chemical names:
biosol, p-thymol

External chemical identifiers:
CID:18597, ChEBI:34429, ZINC:ZINC000001691011, FDASRS:H41B6Q1I9L, SureChEMBL:SCHEMBL133674, MolPort-001-791-453

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Chemical structure information

SMILES:
Oc1ccc(c(c1)C)C(C)C

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

InChIKey:
IJALWSVNUBBQRA-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C))CC)C

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: 0.352

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Chemical structure download