Summary

IMPPAT Phytochemical identifier: IMPHY015854

Phytochemical name: Butyl oleate

Synonymous chemical names:
n-butyl oleate

External chemical identifiers:
CID:5354342, ChEMBL:CHEMBL3183174, ChEBI:82946, ZINC:ZINC000085480590, FDASRS:487I65419Q, SureChEMBL:SCHEMBL79292, MolPort-001-783-805

---

Chemical structure information

SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OCCCC

InChI:
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-

InChIKey:
WIBFFTLQMKKBLZ-SEYXRHQNSA-N

DeepSMILES:
CCCCCCCC/C=CCCCCCCCC=O)OCCCC

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.573

---

Chemical structure download