Summary

IMPPAT Phytochemical identifier: IMPHY016683

Phytochemical name: Linalyl isovalerate

Synonymous chemical names:
hexanyl ester(syn_linalyl isovalerate), linalyl isovalerate

External chemical identifiers:
CID:240119, ChEMBL:CHEMBL3183593, FDASRS:1X8S4K3UQ9, SureChEMBL:SCHEMBL309635

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Chemical structure information

SMILES:
C=CC(OC(=O)CC(C)C)(CCC=C(C)C)C

InChI:
InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3

InChIKey:
WCDGWAIZRYMVOW-UHFFFAOYSA-N

DeepSMILES:
C=CCOC=O)CCC)C)))))CCC=CC)C)))))C

Functional groups:
C=CC, CC=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: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.038

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Chemical structure download