diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate

C11H15F3O5 — CID 118048838

IUPACdiethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
SMILESCCOC(=O)/C=C(/OC(C)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H15F3O5/c1-4-17-9(15)6-8(10(16)18-5-2)19-7(3)11(12,13)14/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyAKMQPJRDUDMKTB-SOFGYWHQSA-N
MW284.23 g/mol
LogP1.96
Rot. Bonds6

About diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate

diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate (PubChem CID 118048838) has the molecular formula C11H15F3O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
PubChem CID118048838
Molecular FormulaC11H15F3O5
Molecular Weight284.23 g/mol
Exact Mass284.09
IUPAC Namediethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
SMILESCCOC(=O)/C=C(/OC(C)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H15F3O5/c1-4-17-9(15)6-8(10(16)18-5-2)19-7(3)11(12,13)14/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyAKMQPJRDUDMKTB-SOFGYWHQSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.96
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 diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate (CID 118048838) is diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate is CCOC(=O)/C=C(/OC(C)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate?
The InChIKey is AKMQPJRDUDMKTB-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15F3O5/c1-4-17-9(15)6-8(10(16)18-5-2)19-7(3)11(12,13)14/h6-7H,4-5H2,1-3H3/b8-6+.
What are the key properties of diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate?
diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate has a molecular weight of 284.23 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate is sourced from PubChem (CID 118048838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).