ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate

C22H45FO4Si2 — CID 102005487

IUPACethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate
SMILESCCOC(=O)CCC(F)(/C=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45FO4Si2/c1-12-25-19(24)14-16-22(23,18-27-29(10,11)21(5,6)7)15-13-17-26-28(8,9)20(2,3)4/h13,15H,12,14,16-18H2,1-11H3/b15-13+
InChIKeyIAQKZTZJFDVPEK-FYWRMAATSA-N
MW448.77 g/mol
LogP6.64
Rot. Bonds11

About ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate (PubChem CID 102005487) has the molecular formula C22H45FO4Si2 and a molecular weight of 448.77 g/mol. Its IUPAC name is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate
PubChem CID102005487
Molecular FormulaC22H45FO4Si2
Molecular Weight448.77 g/mol
Exact Mass448.28
IUPAC Nameethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate
SMILESCCOC(=O)CCC(F)(/C=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45FO4Si2/c1-12-25-19(24)14-16-22(23,18-27-29(10,11)21(5,6)7)15-13-17-26-28(8,9)20(2,3)4/h13,15H,12,14,16-18H2,1-11H3/b15-13+
InChIKeyIAQKZTZJFDVPEK-FYWRMAATSA-N
XLogP6.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.77
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate?
The IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate (CID 102005487) is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate.
What is the SMILES notation for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate?
The canonical SMILES for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate is CCOC(=O)CCC(F)(/C=C/CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate?
The InChIKey is IAQKZTZJFDVPEK-FYWRMAATSA-N. The full InChI is InChI=1S/C22H45FO4Si2/c1-12-25-19(24)14-16-22(23,18-27-29(10,11)21(5,6)7)15-13-17-26-28(8,9)20(2,3)4/h13,15H,12,14,16-18H2,1-11H3/b15-13+.
What are the key properties of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate?
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate has a molecular weight of 448.77 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorohept-5-enoate is sourced from PubChem (CID 102005487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).