Summary

IMPPAT Phytochemical identifier: IMPHY017866

Phytochemical name: 8,9-Dehydrothymyl 2-methylbutyrate

Synonymous chemical names:
8,9-dehydrothymyl-2-methylbutyrate

External chemical identifiers:
CID:91749963

---

Chemical structure information

SMILES:
CCC(C(=O)Oc1cc(C)ccc1C(=C)C)C

InChI:
InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-9,12H,2,6H2,1,3-5H3

InChIKey:
RYPOODIIYISZHI-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OcccC)ccc6C=C)C))))))))))C

Functional groups:
cC(=C)C, cOC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 0.417

---

Chemical structure download