ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate

C12H22F2O4Si — CID 142415919

IUPACethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate
SMILESCCO/C=C(\C(=O)OCC)C(O[Si](C)(C)C)C(F)F
InChIInChI=1S/C12H22F2O4Si/c1-6-16-8-9(12(15)17-7-2)10(11(13)14)18-19(3,4)5/h8,10-11H,6-7H2,1-5H3/b9-8-
InChIKeyHCYFQVFHXHTRKS-HJWRWDBZSA-N
MW296.39 g/mol
LogP2.96
Rot. Bonds8

About ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate

ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate (PubChem CID 142415919) has the molecular formula C12H22F2O4Si and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate
PubChem CID142415919
Molecular FormulaC12H22F2O4Si
Molecular Weight296.39 g/mol
Exact Mass296.13
IUPAC Nameethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate
SMILESCCO/C=C(\C(=O)OCC)C(O[Si](C)(C)C)C(F)F
InChIInChI=1S/C12H22F2O4Si/c1-6-16-8-9(12(15)17-7-2)10(11(13)14)18-19(3,4)5/h8,10-11H,6-7H2,1-5H3/b9-8-
InChIKeyHCYFQVFHXHTRKS-HJWRWDBZSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate?
The IUPAC name of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate (CID 142415919) is ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate.
What is the SMILES notation for ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate?
The canonical SMILES for ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate is CCO/C=C(\C(=O)OCC)C(O[Si](C)(C)C)C(F)F.
What is the InChIKey of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate?
The InChIKey is HCYFQVFHXHTRKS-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H22F2O4Si/c1-6-16-8-9(12(15)17-7-2)10(11(13)14)18-19(3,4)5/h8,10-11H,6-7H2,1-5H3/b9-8-.
What are the key properties of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate?
ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate has a molecular weight of 296.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-3-trimethylsilyloxybutanoate is sourced from PubChem (CID 142415919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).