Summary

IMPPAT Phytochemical identifier: IMPHY017628

Phytochemical name: (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate

Synonymous chemical names:
(e)-5-hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate

External chemical identifiers:
CID:6429164

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Chemical structure information

SMILES:
CCC(C(=O)OCC(C(=C)C)/C=C/C(O)(C)C)C

InChI:
InChI=1S/C15H26O3/c1-7-12(4)14(16)18-10-13(11(2)3)8-9-15(5,6)17/h8-9,12-13,17H,2,7,10H2,1,3-6H3/b9-8+

InChIKey:
PDMUAEHZDPIZMR-CMDGGOBGSA-N

DeepSMILES:
CCCC=O)OCCC=C)C))/C=C/CO)C)C))))))))C

Functional groups:
C/C=C/C, C=C(C)C, CO, 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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.012

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Chemical structure download