ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate

C8H9F3O4 — CID 57075725

IUPACethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
SMILESCCOC(=O)C(C)=COC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O4/c1-3-14-6(12)5(2)4-15-7(13)8(9,10)11/h4H,3H2,1-2H3
InChIKeyDRMTZRMDTUNQJP-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.56
Rot. Bonds3

About ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate

ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate (PubChem CID 57075725) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
PubChem CID57075725
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Nameethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
SMILESCCOC(=O)C(C)=COC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O4/c1-3-14-6(12)5(2)4-15-7(13)8(9,10)11/h4H,3H2,1-2H3
InChIKeyDRMTZRMDTUNQJP-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
CID 174579403
ethyl 3-(2-chloroacetyl)oxy-2-methylprop-2-enoate
CID 57172104
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 3-(2-aminoethoxy)-2-methylprop-2-enoate
CID 173442797
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 2-methyl-3-methylidenephosphanylprop-2-enoate
CID 91329650
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
CID 89438283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate (CID 57075725) is ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate is CCOC(=O)C(C)=COC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate?
The InChIKey is DRMTZRMDTUNQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-3-14-6(12)5(2)4-15-7(13)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate?
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate has a molecular weight of 226.15 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate is sourced from PubChem (CID 57075725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).