1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one

C16H28O2Si — CID 51354688

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one
SMILESC=CCC(C)=C=C(C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-9-10-13(2)11-14(3)15(17)12-18-19(7,8)16(4,5)6/h9H,1,10,12H2,2-8H3
InChIKeyIKRRFTPUPZDJCO-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.64
Rot. Bonds6

About 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one

1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one (PubChem CID 51354688) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one
PubChem CID51354688
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one
SMILESC=CCC(C)=C=C(C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-9-10-13(2)11-14(3)15(17)12-18-19(7,8)16(4,5)6/h9H,1,10,12H2,2-8H3
InChIKeyIKRRFTPUPZDJCO-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one (CID 51354688) is 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one is C=CCC(C)=C=C(C)C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one?
The InChIKey is IKRRFTPUPZDJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-9-10-13(2)11-14(3)15(17)12-18-19(7,8)16(4,5)6/h9H,1,10,12H2,2-8H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one?
1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one has a molecular weight of 280.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-3,4,7-trien-2-one is sourced from PubChem (CID 51354688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).