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

C14H23F5O5Si — CID 156761988

IUPAC3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
SMILESCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O5Si/c1-8-22-9(20)12(24-25(5,6)7,10(21)23-11(2,3)4)13(15,16)14(17,18)19/h8H2,1-7H3
InChIKeyJTCZKQRYGYKYLO-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.68
Rot. Bonds6

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

3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate (PubChem CID 156761988) has the molecular formula C14H23F5O5Si and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
PubChem CID156761988
Molecular FormulaC14H23F5O5Si
Molecular Weight394.41 g/mol
Exact Mass394.12
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
SMILESCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F5O5Si/c1-8-22-9(20)12(24-25(5,6)7,10(21)23-11(2,3)4)13(15,16)14(17,18)19/h8H2,1-7H3
InChIKeyJTCZKQRYGYKYLO-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
diethyl 2,3-dimethyl-2,3-bis(trimethylsilyloxy)butanedioate
CID 139989242
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethyl 2-ethoxy-3,3-dimethyl-2-trimethylsilyloxybutanoate
CID 71328885
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl 2-methyl-2-trimethylsilylpropanoate
CID 23650779
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate (CID 156761988) is 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate is CCOC(=O)C(O[Si](C)(C)C)(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-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The InChIKey is JTCZKQRYGYKYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O5Si/c1-8-22-9(20)12(24-25(5,6)7,10(21)23-11(2,3)4)13(15,16)14(17,18)19/h8H2,1-7H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate has a molecular weight of 394.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 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-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate is sourced from PubChem (CID 156761988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).