3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

C11H15F5O5 — CID 156762059

IUPAC3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O5/c1-5-20-6(17)9(19,7(18)21-8(2,3)4)10(12,13)11(14,15)16/h19H,5H2,1-4H3
InChIKeyWFMBPZKEINCPOS-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.82
Rot. Bonds4

About 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762059) has the molecular formula C11H15F5O5 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762059
Molecular FormulaC11H15F5O5
Molecular Weight322.23 g/mol
Exact Mass322.08
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O5/c1-5-20-6(17)9(19,7(18)21-8(2,3)4)10(12,13)11(14,15)16/h19H,5H2,1-4H3
InChIKeyWFMBPZKEINCPOS-UHFFFAOYSA-N
XLogP1.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Malonic acid, (1-hydroxy-2,2,2-trifluoro-1-trifluoromethyl)ethyl-, diethyl ester
CID 12677
Butanoic acid, 2-hydroxy-2-(trifluoromethyl)-, ethyl ester
CID 57437841
1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
CID 12504219
ethyl (2R)-2-hydroxy-2-(trifluoromethyl)butanoate
CID 23635695
ethyl (2S)-2-hydroxy-2-(trifluoromethyl)butanoate
CID 96086306
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
CID 134879259
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
2-(Trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)butanoate
CID 134895356
Butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
CID 15006645
Ethyl 2,4,4,4-tetrafluoro-2,3-dihydroxybutanoate
CID 17866190
2-(2,3,3,3-Tetrafluoro-2-hydroxypropanoyl)oxyethyl 2-methylbutanoate
CID 20826485
Diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 23269079

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762059) is 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CCOC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is WFMBPZKEINCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5O5/c1-5-20-6(17)9(19,7(18)21-8(2,3)4)10(12,13)11(14,15)16/h19H,5H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 322.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).