Summary

IMPPAT Phytochemical identifier: IMPHY016580

Phytochemical name: Citronellyl isovalerate

Synonymous chemical names:
citronellyl isovalerate

External chemical identifiers:
CID:111440, ChEBI:171853, SureChEMBL:SCHEMBL872895

---

Chemical structure information

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

InChI:
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3

InChIKey:
WZTNQQJXPYEGAF-UHFFFAOYSA-N

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

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.489

---

Chemical structure download