methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate

C14H27F3O3Si — CID 102580452

IUPACmethyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate
SMILESCOC(=O)C(CC(F)(F)F)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C14H27F3O3Si/c1-9(2)21(10(3)4,11(5)6)20-12(13(18)19-7)8-14(15,16)17/h9-12H,8H2,1-7H3
InChIKeySCDIYOQPRDXMLU-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.67
Rot. Bonds7

About methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate

methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate (PubChem CID 102580452) has the molecular formula C14H27F3O3Si and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate
PubChem CID102580452
Molecular FormulaC14H27F3O3Si
Molecular Weight328.45 g/mol
Exact Mass328.17
IUPAC Namemethyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate
SMILESCOC(=O)C(CC(F)(F)F)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C14H27F3O3Si/c1-9(2)21(10(3)4,11(5)6)20-12(13(18)19-7)8-14(15,16)17/h9-12H,8H2,1-7H3
InChIKeySCDIYOQPRDXMLU-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-tri(propan-2-yl)silyloxypropanoate
CID 85119794
Propan-2-yl 2,2-difluoro-4-trimethylsilylbutanoate
CID 14437989
2-(tert-Butyldimethylsilyloxy)-2-oxoethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697500
2-(Trimethylsiloxy)-3,3,3-trifluoropropionic acid methyl ester
CID 11535953
Methyl 2-(trifluoromethyl)-2-trimethylsilyloxybutanoate
CID 16123938
2,2,2-Trifluoroethyl 2-trimethylsilyloxypropanoate
CID 88550883
Ethyl 4-fluoro-3,3-bis(fluoromethyl)-2-trimethylsilyloxybutanoate
CID 171487044
Ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate
CID 175550008
Propanoic acid, 2-triethylsilyloxy-, methyl ester
CID 575961
methyl (2R)-2-triethylsilyloxypropanoate
CID 166445290
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutanoic acid
CID 15724589
Butyl 3,3,3-trifluoro-2-methyl-2-trimethylsilyloxypropanoate
CID 16123937

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate (CID 102580452) is methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate is COC(=O)C(CC(F)(F)F)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate?
The InChIKey is SCDIYOQPRDXMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O3Si/c1-9(2)21(10(3)4,11(5)6)20-12(13(18)19-7)8-14(15,16)17/h9-12H,8H2,1-7H3.
What are the key properties of methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate?
methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate has a molecular weight of 328.45 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-tri(propan-2-yl)silyloxybutanoate is sourced from PubChem (CID 102580452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).