ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate

C16H29FO3Si — CID 24756420

IUPACethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate
SMILESCCOC(=O)/C(F)=C1/CCCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29FO3Si/c1-7-19-15(18)14(17)12-10-8-9-11-13(12)20-21(5,6)16(2,3)4/h13H,7-11H2,1-6H3/b14-12+
InChIKeyPYKJUKCSHZBCSY-WYMLVPIESA-N
MW316.49 g/mol
LogP4.74
Rot. Bonds4

About ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate

ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate (PubChem CID 24756420) has the molecular formula C16H29FO3Si and a molecular weight of 316.49 g/mol. Its IUPAC name is ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate
PubChem CID24756420
Molecular FormulaC16H29FO3Si
Molecular Weight316.49 g/mol
Exact Mass316.19
IUPAC Nameethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate
SMILESCCOC(=O)/C(F)=C1/CCCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29FO3Si/c1-7-19-15(18)14(17)12-10-8-9-11-13(12)20-21(5,6)16(2,3)4/h13H,7-11H2,1-6H3/b14-12+
InChIKeyPYKJUKCSHZBCSY-WYMLVPIESA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 10710401
ethyl (2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 14483734
methyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 10567287
[(2Z)-2-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl] acetate
CID 10925505
tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 11002792
[(2E)-2-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl] acetate
CID 11809620
ethyl (E)-2-fluoro-3-trimethylsilyloxyoct-2-enoate
CID 50906964
methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate
CID 67092751
Methyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate
CID 67556646
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate
CID 77224704
ethyl (2E)-2-[2,2-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 139888274
Ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]acetate
CID 156738490

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate?
The IUPAC name of ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate (CID 24756420) is ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate.
What is the SMILES notation for ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate?
The canonical SMILES for ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate is CCOC(=O)/C(F)=C1/CCCCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate?
The InChIKey is PYKJUKCSHZBCSY-WYMLVPIESA-N. The full InChI is InChI=1S/C16H29FO3Si/c1-7-19-15(18)14(17)12-10-8-9-11-13(12)20-21(5,6)16(2,3)4/h13H,7-11H2,1-6H3/b14-12+.
What are the key properties of ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate?
ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate has a molecular weight of 316.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-fluoroacetate is sourced from PubChem (CID 24756420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).