bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate

C14H20F6O4 — CID 58383942

IUPACbis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H20F6O4/c1-5-12(4,10(22)24-8-14(18,19)20)6-11(2,3)9(21)23-7-13(15,16)17/h5-8H2,1-4H3
InChIKeyVFJMOVFMYMVQFF-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.03
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate

bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58383942) has the molecular formula C14H20F6O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58383942
Molecular FormulaC14H20F6O4
Molecular Weight366.30 g/mol
Exact Mass366.13
IUPAC Namebis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H20F6O4/c1-5-12(4,10(22)24-8-14(18,19)20)6-11(2,3)9(21)23-7-13(15,16)17/h5-8H2,1-4H3
InChIKeyVFJMOVFMYMVQFF-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 58383942) is bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is VFJMOVFMYMVQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O4/c1-5-12(4,10(22)24-8-14(18,19)20)6-11(2,3)9(21)23-7-13(15,16)17/h5-8H2,1-4H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate?
bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 366.30 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58383942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).