dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate

C8H9F3O5 — CID 10944587

IUPACdimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
SMILESCOC(=O)/C=C(/OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H9F3O5/c1-14-6(12)3-5(7(13)15-2)16-4-8(9,10)11/h3H,4H2,1-2H3/b5-3+
InChIKeyVWZGYLIIHGXQEV-HWKANZROSA-N
MW242.15 g/mol
LogP0.80
Rot. Bonds4

About dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate

dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate (PubChem CID 10944587) has the molecular formula C8H9F3O5 and a molecular weight of 242.15 g/mol. Its IUPAC name is dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
PubChem CID10944587
Molecular FormulaC8H9F3O5
Molecular Weight242.15 g/mol
Exact Mass242.04
IUPAC Namedimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
SMILESCOC(=O)/C=C(/OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H9F3O5/c1-14-6(12)3-5(7(13)15-2)16-4-8(9,10)11/h3H,4H2,1-2H3/b5-3+
InChIKeyVWZGYLIIHGXQEV-HWKANZROSA-N
XLogP0.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate (CID 10944587) is dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate is COC(=O)/C=C(/OCC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate?
The InChIKey is VWZGYLIIHGXQEV-HWKANZROSA-N. The full InChI is InChI=1S/C8H9F3O5/c1-14-6(12)3-5(7(13)15-2)16-4-8(9,10)11/h3H,4H2,1-2H3/b5-3+.
What are the key properties of dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate?
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate has a molecular weight of 242.15 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate is sourced from PubChem (CID 10944587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).