Summary

IMPPAT Phytochemical identifier: IMPHY017011

Phytochemical name: Adipic acid monoethyl ester

Synonymous chemical names:
monoethyl adipate

External chemical identifiers:
CID:12295, ZINC:ZINC000001648296, SureChEMBL:SCHEMBL391807, MolPort-001-791-801

---

Chemical structure information

SMILES:
CCOC(=O)CCCCC(=O)O

InChI:
InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

InChIKey:
UZNLHJCCGYKCIL-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCCCC=O)O

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.331

---

Chemical structure download