ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate

C14H25F3O3Si — CID 11681414

IUPACethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H25F3O3Si/c1-7-19-12(18)10-8-9-11(14(15,16)17)20-21(5,6)13(2,3)4/h8,10-11H,7,9H2,1-6H3/b10-8+/t11-/m1/s1
InChIKeyFBBBGBXCRYIDKI-RJCSOLBVSA-N
MW326.43 g/mol
LogP4.45
Rot. Bonds6

About ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate

ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate (PubChem CID 11681414) has the molecular formula C14H25F3O3Si and a molecular weight of 326.43 g/mol. Its IUPAC name is ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
PubChem CID11681414
Molecular FormulaC14H25F3O3Si
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Nameethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H25F3O3Si/c1-7-19-12(18)10-8-9-11(14(15,16)17)20-21(5,6)13(2,3)4/h8,10-11H,7,9H2,1-6H3/b10-8+/t11-/m1/s1
InChIKeyFBBBGBXCRYIDKI-RJCSOLBVSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.45
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

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
ethyl (E)-2-fluoro-5-(tertbutyldimethylsilyloxy)-2-pentenoate
CID 59912784
Fur020
CID 9992141
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
(E)-5-(tert-butyl-dimethyl-silanyloxy)-pent-2-enoic acid methyl ester
CID 11630130
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoropent-2-enoate
CID 10587587

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate?
The IUPAC name of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate (CID 11681414) is ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate is CCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate?
The InChIKey is FBBBGBXCRYIDKI-RJCSOLBVSA-N. The full InChI is InChI=1S/C14H25F3O3Si/c1-7-19-12(18)10-8-9-11(14(15,16)17)20-21(5,6)13(2,3)4/h8,10-11H,7,9H2,1-6H3/b10-8+/t11-/m1/s1.
What are the key properties of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate?
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate has a molecular weight of 326.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate is sourced from PubChem (CID 11681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).