diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate

C10H12F6O5 — CID 12677

IUPACdiethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O5/c1-3-20-6(17)5(7(18)21-4-2)8(19,9(11,12)13)10(14,15)16/h5,19H,3-4H2,1-2H3
InChIKeyHXVWSPYWLBVECZ-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.58
Rot. Bonds5

About diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate

diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate (PubChem CID 12677) has the molecular formula C10H12F6O5 and a molecular weight of 326.19 g/mol. Its IUPAC name is diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate
PubChem CID12677
Molecular FormulaC10H12F6O5
Molecular Weight326.19 g/mol
Exact Mass326.06
IUPAC Namediethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O5/c1-3-20-6(17)5(7(18)21-4-2)8(19,9(11,12)13)10(14,15)16/h5,19H,3-4H2,1-2H3
InChIKeyHXVWSPYWLBVECZ-UHFFFAOYSA-N
XLogP1.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate (CID 12677) is diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate?
The InChIKey is HXVWSPYWLBVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O5/c1-3-20-6(17)5(7(18)21-4-2)8(19,9(11,12)13)10(14,15)16/h5,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate?
diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate has a molecular weight of 326.19 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)propanedioate is sourced from PubChem (CID 12677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).