Summary

IMPPAT Phytochemical identifier: IMPHY013878

Phytochemical name: 5-Methyl-2-(isopropyl)phenyl isovalerate

Synonymous chemical names:
thymyl isovalerate

External chemical identifiers:
CID:155224, SureChEMBL:SCHEMBL19919418

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Chemical structure information

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

InChI:
InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3

InChIKey:
NZIACPHCVAFJBR-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OcccC)ccc6CC)C)))))))))))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: -0.155

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Chemical structure download