Summary

IMPPAT Phytochemical identifier: IMPHY017803

Phytochemical name: 2-tert-Butyl-1,4-dimethoxybenzene

Synonymous chemical names:
1,4-dimethoxy-2-tert-butylbenzene

External chemical identifiers:
CID:88792, ZINC:ZINC000005439787, FDASRS:9SXS8Y6R6Z, SureChEMBL:SCHEMBL799846, MolPort-005-942-268

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Chemical structure information

SMILES:
COc1ccc(c(c1)C(C)(C)C)OC

InChI:
InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3

InChIKey:
ALVJDUNBMKMTDC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)CC)C)C)))OC

Functional groups:
cOC

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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: Methoxybenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.399

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Chemical structure download