bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate

C12H12F6O6 — CID 89116225

IUPACbis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F6O6/c1-6(2)9(20)24-7(10(21)23-5-12(16,17)18)3-8(19)22-4-11(13,14)15/h7H,1,3-5H2,2H3
InChIKeyICMFOINQWAYSGR-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.08
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate

bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate (PubChem CID 89116225) has the molecular formula C12H12F6O6 and a molecular weight of 366.21 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate
PubChem CID89116225
Molecular FormulaC12H12F6O6
Molecular Weight366.21 g/mol
Exact Mass366.05
IUPAC Namebis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F6O6/c1-6(2)9(20)24-7(10(21)23-5-12(16,17)18)3-8(19)22-4-11(13,14)15/h7H,1,3-5H2,2H3
InChIKeyICMFOINQWAYSGR-UHFFFAOYSA-N
XLogP2.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate (CID 89116225) is bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate is C=C(C)C(=O)OC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The InChIKey is ICMFOINQWAYSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O6/c1-6(2)9(20)24-7(10(21)23-5-12(16,17)18)3-8(19)22-4-11(13,14)15/h7H,1,3-5H2,2H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate has a molecular weight of 366.21 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-(2-methylprop-2-enoyloxy)butanedioate is sourced from PubChem (CID 89116225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).