diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate

C11H12F6O5 — CID 118049661

IUPACdiethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate
SMILESCCOC(=O)/C=C(/OC(C(F)(F)F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H12F6O5/c1-3-20-7(18)5-6(8(19)21-4-2)22-9(10(12,13)14)11(15,16)17/h5,9H,3-4H2,1-2H3/b6-5+
InChIKeyIBOLVYGOKDVLJS-AATRIKPKSA-N
MW338.20 g/mol
LogP2.51
Rot. Bonds6

About diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate

diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate (PubChem CID 118049661) has the molecular formula C11H12F6O5 and a molecular weight of 338.20 g/mol. Its IUPAC name is diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate
PubChem CID118049661
Molecular FormulaC11H12F6O5
Molecular Weight338.20 g/mol
Exact Mass338.06
IUPAC Namediethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate
SMILESCCOC(=O)/C=C(/OC(C(F)(F)F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H12F6O5/c1-3-20-7(18)5-6(8(19)21-4-2)22-9(10(12,13)14)11(15,16)17/h5,9H,3-4H2,1-2H3/b6-5+
InChIKeyIBOLVYGOKDVLJS-AATRIKPKSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.51
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate (CID 118049661) is diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate is CCOC(=O)/C=C(/OC(C(F)(F)F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate?
The InChIKey is IBOLVYGOKDVLJS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12F6O5/c1-3-20-7(18)5-6(8(19)21-4-2)22-9(10(12,13)14)11(15,16)17/h5,9H,3-4H2,1-2H3/b6-5+.
What are the key properties of diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate?
diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate has a molecular weight of 338.20 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enedioate is sourced from PubChem (CID 118049661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).