Summary

IMPPAT Phytochemical identifier: IMPHY016579

Phytochemical name: 3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate

Synonymous chemical names:
citronellyl citronellate

External chemical identifiers:
CID:3086155, SureChEMBL:SCHEMBL13176163

---

Chemical structure information

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

InChI:
InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3

InChIKey:
HUZXZYWMBWQTNX-UHFFFAOYSA-N

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

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.132

---

Chemical structure download