Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000230

Phytochemical name: Thymol methyl ether

Synonymous chemical names:
thymol methylether, thymyl methylether, thymol methyl ether*, o-methylthymol, methyl thymyl ether, thymol (methyl ether), thymol-methyl ether, thymol,methyl ether, thymolmethylether, thymol methyl eter, thymol methyl ether a, Methyl thymyl ether, 2-Isopropyl-5-methylanisole, thymol methyl ether, Thymyl methyl ether, Thymol methyl ether, thymyl methyl ether

External chemical identifiers:
CID:CID_14104, ChEMBL:CHEMBL2424841, ChEBI:CHEBI:167336, ZINC:ZINC000001597137, FDASRS:VTE0C4390U, SureChEMBL:SCHEMBL196752

---

Chemical structure information

SMILES:
COc1cc(C)ccc1C(C)C

InChI:
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3

InChIKey:
LSQXNMXDFRRDSJ-UHFFFAOYSA-N

DeepSMILES:
COcccC)ccc6CC)C

Functional groups:
cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: -0.377

---

Chemical structure download