diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate

C13H21F3O6 — CID 172594741

IUPACdiethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate
SMILESCCOC(=O)C(CC(OC)OC)(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H21F3O6/c1-5-21-10(17)12(8-13(14,15)16,11(18)22-6-2)7-9(19-3)20-4/h9H,5-8H2,1-4H3
InChIKeySJTJYVQMIYCSLR-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.06
Rot. Bonds9

About diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate

diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate (PubChem CID 172594741) has the molecular formula C13H21F3O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate
PubChem CID172594741
Molecular FormulaC13H21F3O6
Molecular Weight330.30 g/mol
Exact Mass330.13
IUPAC Namediethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate
SMILESCCOC(=O)C(CC(OC)OC)(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H21F3O6/c1-5-21-10(17)12(8-13(14,15)16,11(18)22-6-2)7-9(19-3)20-4/h9H,5-8H2,1-4H3
InChIKeySJTJYVQMIYCSLR-UHFFFAOYSA-N
XLogP2.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate
CID 71375788
ethyl 2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoate
CID 106488875
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 103974538
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
CID 62398989

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate?
The IUPAC name of diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate (CID 172594741) is diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate?
The canonical SMILES for diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate is CCOC(=O)C(CC(OC)OC)(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate?
The InChIKey is SJTJYVQMIYCSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O6/c1-5-21-10(17)12(8-13(14,15)16,11(18)22-6-2)7-9(19-3)20-4/h9H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate?
diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate has a molecular weight of 330.30 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate is sourced from PubChem (CID 172594741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).