Summary

IMPPAT Phytochemical identifier: IMPHY017500

Phytochemical name: 6-Octadecenyl 3-methylbutanoate

Synonymous chemical names:
octadecyl 3-methylbutanoate

External chemical identifiers:
CID:56935996, ZINC:ZINC000169622375, SureChEMBL:SCHEMBL17891954

---

Chemical structure information

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

InChI:
InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h22H,4-21H2,1-3H3

InChIKey:
PMHFPTSIKAVTHL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCOC=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: 0.228

---

Chemical structure download