Summary

IMPPAT Phytochemical identifier: IMPHY016378

Phytochemical name: Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester

Synonymous chemical names:
3-methyl-3-butenyl isovalerate

External chemical identifiers:
CID:549297, SureChEMBL:SCHEMBL3147216

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Chemical structure information

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

InChI:
InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3

InChIKey:
TYOOXFQTUDXXCL-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCC=C)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: 0.624

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Chemical structure download