ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate

C12H17F3O2Si — CID 46854526

IUPACethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate
SMILESCCOC(=O)/C=C(\CC#C[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C12H17F3O2Si/c1-5-17-11(16)9-10(12(13,14)15)7-6-8-18(2,3)4/h9H,5,7H2,1-4H3/b10-9+
InChIKeyDIXKQMSBGYDWKG-MDZDMXLPSA-N
MW278.35 g/mol
LogP3.31
Rot. Bonds3

About ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate

ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate (PubChem CID 46854526) has the molecular formula C12H17F3O2Si and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate.

Molecular Properties

Compound Nameethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate
PubChem CID46854526
Molecular FormulaC12H17F3O2Si
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Nameethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate
SMILESCCOC(=O)/C=C(\CC#C[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C12H17F3O2Si/c1-5-17-11(16)9-10(12(13,14)15)7-6-8-18(2,3)4/h9H,5,7H2,1-4H3/b10-9+
InChIKeyDIXKQMSBGYDWKG-MDZDMXLPSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate?
The IUPAC name of ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate (CID 46854526) is ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate.
What is the SMILES notation for ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate?
The canonical SMILES for ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate is CCOC(=O)/C=C(\CC#C[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate?
The InChIKey is DIXKQMSBGYDWKG-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17F3O2Si/c1-5-17-11(16)9-10(12(13,14)15)7-6-8-18(2,3)4/h9H,5,7H2,1-4H3/b10-9+.
What are the key properties of ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate?
ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate has a molecular weight of 278.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(trifluoromethyl)-6-trimethylsilylhex-2-en-5-ynoate is sourced from PubChem (CID 46854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).