Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018203

Phytochemical name: 9-Octadecenoic acid, ethyl ester

Synonymous chemical names:
9-Octadecenoic acid, ethyl ester

External chemical identifiers:
CID:CID_5364430, Molport-003-913-160

---

Chemical structure information

SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC

InChI:
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+

InChIKey:
LVGKNOAMLMIIKO-VAWYXSNFSA-N

DeepSMILES:
CCCCCCCC/C=C/CCCCCCCC=O)OCC

Functional groups:
C/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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.586

---

Chemical structure download