methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate

C14H26O4Si — CID 11403451

IUPACmethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-12(10-11-15)8-7-9-13(16)17-4/h7,9,11-12H,8,10H2,1-6H3/b9-7+/t12-/m0/s1
InChIKeyPFEFWQHRQLNPQJ-CRALRDPISA-N
MW286.44 g/mol
LogP3.09
Rot. Bonds7

About methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate

methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate (PubChem CID 11403451) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate
PubChem CID11403451
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-12(10-11-15)8-7-9-13(16)17-4/h7,9,11-12H,8,10H2,1-6H3/b9-7+/t12-/m0/s1
InChIKeyPFEFWQHRQLNPQJ-CRALRDPISA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate?
The IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate (CID 11403451) is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate is COC(=O)/C=C/C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate?
The InChIKey is PFEFWQHRQLNPQJ-CRALRDPISA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-12(10-11-15)8-7-9-13(16)17-4/h7,9,11-12H,8,10H2,1-6H3/b9-7+/t12-/m0/s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate?
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate has a molecular weight of 286.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate is sourced from PubChem (CID 11403451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).