bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate

C14H18F6O6 — CID 59741555

IUPACbis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
SMILESCC1OCCOC1C(C(=O)OCC(F)(F)F)C(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H18F6O6/c1-7(11(21)25-5-13(15,16)17)9(10-8(2)23-3-4-24-10)12(22)26-6-14(18,19)20/h7-10H,3-6H2,1-2H3
InChIKeyMHPMLNKJGTZJML-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.25
Rot. Bonds6

About bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate

bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate (PubChem CID 59741555) has the molecular formula C14H18F6O6 and a molecular weight of 396.28 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
PubChem CID59741555
Molecular FormulaC14H18F6O6
Molecular Weight396.28 g/mol
Exact Mass396.10
IUPAC Namebis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
SMILESCC1OCCOC1C(C(=O)OCC(F)(F)F)C(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H18F6O6/c1-7(11(21)25-5-13(15,16)17)9(10-8(2)23-3-4-24-10)12(22)26-6-14(18,19)20/h7-10H,3-6H2,1-2H3
InChIKeyMHPMLNKJGTZJML-UHFFFAOYSA-N
XLogP2.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-Trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
CID 59741576
2,2,3,3-Tetrafluoropropyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
CID 59741586
[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate
CID 135037081
ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate
CID 10467472
4-O-(2-ethylhexyl) 3-O-(oxiran-2-ylmethyl) 6-methyloxane-3,4-dicarboxylate
CID 126538716
4-O,5-O-diethyl 2-O-methyl oxane-2,4,5-tricarboxylate
CID 10897424

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate (CID 59741555) is bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate is CC1OCCOC1C(C(=O)OCC(F)(F)F)C(C)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate?
The InChIKey is MHPMLNKJGTZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O6/c1-7(11(21)25-5-13(15,16)17)9(10-8(2)23-3-4-24-10)12(22)26-6-14(18,19)20/h7-10H,3-6H2,1-2H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate?
bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate has a molecular weight of 396.28 g/mol, XLogP of 2.25, 6 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-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate is sourced from PubChem (CID 59741555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).