Summary

IMPPAT Phytochemical identifier: IMPHY016742

Phytochemical name: Methyl 3-methyl-2-butenoate

Synonymous chemical names:
methyl 3-methyl-2-butenoate, methyl-3-methyl-2-butenoate

External chemical identifiers:
CID:13546, ChEMBL:CHEMBL299017, ZINC:ZINC000000388580, SureChEMBL:SCHEMBL273328, MolPort-001-770-057

---

Chemical structure information

SMILES:
COC(=O)C=C(C)C

InChI:
InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3

InChIKey:
FZIBCCGGICGWBP-UHFFFAOYSA-N

DeepSMILES:
COC=O)C=CC)C

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

---

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: 1.331

---

Chemical structure download