Summary

IMPPAT Phytochemical identifier: IMPHY017030

Phytochemical name: Ethyl 3,3-dimethylacrylate

Synonymous chemical names:
ethyl 3-methyl-2-butenoate, ethyl 3-methylbut-2-enoate

External chemical identifiers:
CID:12516, ZINC:ZINC000000406966, FDASRS:2Z69LO3855, SureChEMBL:SCHEMBL101514, MolPort-003-927-490

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Chemical structure information

SMILES:
CCOC(=O)C=C(C)C

InChI:
InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3

InChIKey:
UTXVCHVLDOLVPC-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)C=CC)C

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

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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: 0.726

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Chemical structure download