Summary

IMPPAT Phytochemical identifier: IMPHY015820

Phytochemical name: Methyl 2-hydroxyhexanoate

Synonymous chemical names:
methyl 2-hydroxyhexanoate

External chemical identifiers:
CID:549676, SureChEMBL:SCHEMBL149523

---

Chemical structure information

SMILES:
CCCCC(C(=O)OC)O

InChI:
InChI=1S/C7H14O3/c1-3-4-5-6(8)7(9)10-2/h6,8H,3-5H2,1-2H3

InChIKey:
IJQZYNRJICMGLS-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OC)))O

Functional groups:
CO, 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 Acids and Conjugates, Fatty esters

NP Classifier Class: Hydroxy fatty acids, Wax monoesters

NP-Likeness score: 1.36

---

Chemical structure download