Summary

IMPPAT Phytochemical identifier: IMPHY015947

Phytochemical name: Terpinyl isobutyrate

Synonymous chemical names:
terpinyl isobutyrate

External chemical identifiers:
CID:522673, ChEMBL:CHEMBL4169675, ChEBI:171786, FDASRS:Z55SZR66DG, SureChEMBL:SCHEMBL17389214

---

Chemical structure information

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

InChI:
InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3

InChIKey:
SMQUXKIIXFOJKI-UHFFFAOYSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: 1.818

---

Chemical structure download