Summary

IMPPAT Phytochemical identifier: IMPHY016386

Phytochemical name: 3-Methyl-3-butenyl hexanoate

Synonymous chemical names:
3-methylbut-3-en-1-yl hexanoate

External chemical identifiers:
CID:6429317, SureChEMBL:SCHEMBL3503951

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Chemical structure information

SMILES:
CCCCCC(=O)OCCC(=C)C

InChI:
InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3

InChIKey:
PFKCNOUVNPEGIF-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCC=C)C

Functional groups:
C=C(C)C, 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: 0.539

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Chemical structure download