1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate

C9H13F3O5 — CID 156762008

IUPAC1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-4-16-6(13)8(15,9(10,11)12)7(14)17-5(2)3/h5,15H,4H2,1-3H3
InChIKeyBAPPUQGDQOSASB-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.79
Rot. Bonds4

About 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate

1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate (PubChem CID 156762008) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
PubChem CID156762008
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-4-16-6(13)8(15,9(10,11)12)7(14)17-5(2)3/h5,15H,4H2,1-3H3
InChIKeyBAPPUQGDQOSASB-UHFFFAOYSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
propan-2-yl 2,2-difluoro-2-iodoacetate
CID 4738502
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
propan-2-yl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798173
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate (CID 156762008) is 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate is CCOC(=O)C(O)(C(=O)OC(C)C)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The InChIKey is BAPPUQGDQOSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-4-16-6(13)8(15,9(10,11)12)7(14)17-5(2)3/h5,15H,4H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate?
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate has a molecular weight of 258.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 156762008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).