tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate

C17H32O4Si — CID 10404264

IUPACtert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate
SMILESCC(C)(C)OC(=O)CC(C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-16(2,3)20-15(19)13-14(11-9-10-12-18)21-22(7,8)17(4,5)6/h9-10,12,14H,11,13H2,1-8H3/b10-9+
InChIKeyQAYGOHGIACBNCW-MDZDMXLPSA-N
MW328.53 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate

tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate (PubChem CID 10404264) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate
PubChem CID10404264
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Nametert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate
SMILESCC(C)(C)OC(=O)CC(C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-16(2,3)20-15(19)13-14(11-9-10-12-18)21-22(7,8)17(4,5)6/h9-10,12,14H,11,13H2,1-8H3/b10-9+
InChIKeyQAYGOHGIACBNCW-MDZDMXLPSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.25
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 tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate?
The IUPAC name of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate (CID 10404264) is tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate.
What is the SMILES notation for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate?
The canonical SMILES for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate is CC(C)(C)OC(=O)CC(C/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate?
The InChIKey is QAYGOHGIACBNCW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-16(2,3)20-15(19)13-14(11-9-10-12-18)21-22(7,8)17(4,5)6/h9-10,12,14H,11,13H2,1-8H3/b10-9+.
What are the key properties of tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate?
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate has a molecular weight of 328.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate is sourced from PubChem (CID 10404264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).