Summary

IMPPAT Phytochemical identifier: IMPHY010889

Phytochemical name: 5-Methyl-2-(propan-2-yl)phenyl pentanoate

Synonymous chemical names:
thymyl valerate

External chemical identifiers:
CID:12866770, SureChEMBL:SCHEMBL249973

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Chemical structure information

SMILES:
CCCCC(=O)Oc1cc(C)ccc1C(C)C

InChI:
InChI=1S/C15H22O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h8-11H,5-7H2,1-4H3

InChIKey:
RIJOKQDIPZLLFF-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OcccC)ccc6CC)C

Functional groups:
cOC(C)=O

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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: -0.309

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Chemical structure download