Summary

IMPPAT Phytochemical identifier: IMPHY015821

Phytochemical name: Methyl 2-methyloctanoate

Synonymous chemical names:
methyl 2-methyloctanoate

External chemical identifiers:
CID:519895, SureChEMBL:SCHEMBL4108815

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Chemical structure information

SMILES:
CCCCCCC(C(=O)OC)C

InChI:
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3

InChIKey:
PUTZZJOMRXPKCK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OC)))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.785

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Chemical structure download