Summary

IMPPAT Phytochemical identifier: IMPHY006243

Phytochemical name: 2,5-Dimethoxy-p-cymene

Synonymous chemical names:
2,5-dimethoxy p-cymene, 2,5-dimethoxy- p-cymene*, 2,5-dimethoxy-p-cymene, 2,5-dimethoxy-p-cymene ( = thymoquinol dimethyl ether), p-2,5-dimethoxycymene, thymohydroquinon dimethyether, thymohydroquinone dimethyl ether

External chemical identifiers:
CID:6427071, ChEMBL:CHEMBL456933, SureChEMBL:SCHEMBL12613923

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Chemical structure information

SMILES:
COc1cc(C(C)C)c(cc1C)OC

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

InChIKey:
VTRMVHBUTNPBTP-UHFFFAOYSA-N

DeepSMILES:
COcccCC)C))ccc6C)))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: 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: 0.058

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Chemical structure download