diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate

C14H18F6O4 — CID 173178621

IUPACdiethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
SMILESCCOC(=O)C(=C(C(=O)OCC)C(C)C(F)(F)F)C(C)C(F)(F)F
InChIInChI=1S/C14H18F6O4/c1-5-23-11(21)9(7(3)13(15,16)17)10(12(22)24-6-2)8(4)14(18,19)20/h7-8H,5-6H2,1-4H3
InChIKeyWYGYWHADTXYEKQ-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.81
Rot. Bonds6

About diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate

diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate (PubChem CID 173178621) has the molecular formula C14H18F6O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
PubChem CID173178621
Molecular FormulaC14H18F6O4
Molecular Weight364.28 g/mol
Exact Mass364.11
IUPAC Namediethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
SMILESCCOC(=O)C(=C(C(=O)OCC)C(C)C(F)(F)F)C(C)C(F)(F)F
InChIInChI=1S/C14H18F6O4/c1-5-23-11(21)9(7(3)13(15,16)17)10(12(22)24-6-2)8(4)14(18,19)20/h7-8H,5-6H2,1-4H3
InChIKeyWYGYWHADTXYEKQ-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl 4,4,4-trifluoro-3-hydroxy-2-sulfanylidenebutanoate
CID 123697516
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
CID 134832826
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
CID 159370772
CID 159370772
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate?
The IUPAC name of diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate (CID 173178621) is diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate.
What is the SMILES notation for diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate?
The canonical SMILES for diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate is CCOC(=O)C(=C(C(=O)OCC)C(C)C(F)(F)F)C(C)C(F)(F)F.
What is the InChIKey of diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate?
The InChIKey is WYGYWHADTXYEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O4/c1-5-23-11(21)9(7(3)13(15,16)17)10(12(22)24-6-2)8(4)14(18,19)20/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate?
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate has a molecular weight of 364.28 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate is sourced from PubChem (CID 173178621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).