2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid

C12H19F5O5Si — CID 156762045

IUPAC2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid
SMILESCCC(C)OC(=O)C(O[Si](C)(C)C)(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F5O5Si/c1-6-7(2)21-9(20)10(8(18)19,22-23(3,4)5)11(13,14)12(15,16)17/h7H,6H2,1-5H3,(H,18,19)
InChIKeyWQMDXSKKYHNCNL-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.20
Rot. Bonds7

About 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid

2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid (PubChem CID 156762045) has the molecular formula C12H19F5O5Si and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid
PubChem CID156762045
Molecular FormulaC12H19F5O5Si
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid
SMILESCCC(C)OC(=O)C(O[Si](C)(C)C)(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F5O5Si/c1-6-7(2)21-9(20)10(8(18)19,22-23(3,4)5)11(13,14)12(15,16)17/h7H,6H2,1-5H3,(H,18,19)
InChIKeyWQMDXSKKYHNCNL-UHFFFAOYSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
Diethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761984
3-O-tert-butyl 1-O-ethyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
CID 156761988
1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
CID 156761989
1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
CID 156761990
1-O-propan-2-yl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761993
1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761994
3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-trimethylsilyloxypropanoic acid
CID 156762000
1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
CID 156762003
1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
CID 156762004
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762009
Ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762014

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid (CID 156762045) is 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid is CCC(C)OC(=O)C(O[Si](C)(C)C)(C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid?
The InChIKey is WQMDXSKKYHNCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O5Si/c1-6-7(2)21-9(20)10(8(18)19,22-23(3,4)5)11(13,14)12(15,16)17/h7H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid?
2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid has a molecular weight of 366.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3,3,4,4,4-pentafluoro-2-trimethylsilyloxybutanoic acid is sourced from PubChem (CID 156762045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).