dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate

C8H11F3O5 — CID 15006649

IUPACdimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate
SMILESCOC(=O)CC(O)(CC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O5/c1-15-5(12)3-7(14,6(13)16-2)4-8(9,10)11/h14H,3-4H2,1-2H3
InChIKeyMHHFBCWMXALBLC-UHFFFAOYSA-N
MW244.16 g/mol
LogP0.41
Rot. Bonds4

About dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate

dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate (PubChem CID 15006649) has the molecular formula C8H11F3O5 and a molecular weight of 244.16 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate
PubChem CID15006649
Molecular FormulaC8H11F3O5
Molecular Weight244.16 g/mol
Exact Mass244.06
IUPAC Namedimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate
SMILESCOC(=O)CC(O)(CC(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O5/c1-15-5(12)3-7(14,6(13)16-2)4-8(9,10)11/h14H,3-4H2,1-2H3
InChIKeyMHHFBCWMXALBLC-UHFFFAOYSA-N
XLogP0.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate?
The IUPAC name of dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate (CID 15006649) is dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate is COC(=O)CC(O)(CC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate?
The InChIKey is MHHFBCWMXALBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5/c1-15-5(12)3-7(14,6(13)16-2)4-8(9,10)11/h14H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate?
dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate has a molecular weight of 244.16 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2-(2,2,2-trifluoroethyl)butanedioate is sourced from PubChem (CID 15006649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).