Summary

IMPPAT Phytochemical identifier: IMPHY017813

Phytochemical name: Isovaleric acid, tridecyl ester

Synonymous chemical names:
tridecyl 3-methylbutanoate

External chemical identifiers:
CID:91703089

---

Chemical structure information

SMILES:
CCCCCCCCCCCCCOC(=O)CC(C)C

InChI:
InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19)16-17(2)3/h17H,4-16H2,1-3H3

InChIKey:
ZNCKBCVQPBJHCO-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCOC=O)CCC)C

Functional groups:
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: 0.285

---

Chemical structure download