Summary

IMPPAT Phytochemical identifier: IMPHY017528

Phytochemical name: Alpha-terpinyl isovalerate

Synonymous chemical names:
α-terpenyl isovalerate

External chemical identifiers:
CID:585911, FDASRS:41N48S2I2I, SureChEMBL:SCHEMBL3503692

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Chemical structure information

SMILES:
CC(CC(=O)OC(C1CCC(=CC1)C)(C)C)C

InChI:
InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3

InChIKey:
XRADSECIALQFFY-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCCC=CC6))C)))))C)C)))))C

Functional groups:
CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.694

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Chemical structure download