3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one

C24H44O2Si2 — CID 10693455

IUPAC3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)/C(C#C[Si](C)(C)C)=C/C1CCC(=O)C1
InChIInChI=1S/C24H44O2Si2/c1-10-11-12-13-23(26-28(8,9)24(2,3)4)21(16-17-27(5,6)7)18-20-14-15-22(25)19-20/h18,20,23H,10-15,19H2,1-9H3/b21-18+
InChIKeyYHQHLJSKAGLOOI-DYTRJAOYSA-N
MW420.79 g/mol
LogP7.13
Rot. Bonds8

About 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one

3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one (PubChem CID 10693455) has the molecular formula C24H44O2Si2 and a molecular weight of 420.79 g/mol. Its IUPAC name is 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one
PubChem CID10693455
Molecular FormulaC24H44O2Si2
Molecular Weight420.79 g/mol
Exact Mass420.29
IUPAC Name3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)/C(C#C[Si](C)(C)C)=C/C1CCC(=O)C1
InChIInChI=1S/C24H44O2Si2/c1-10-11-12-13-23(26-28(8,9)24(2,3)4)21(16-17-27(5,6)7)18-20-14-15-22(25)19-20/h18,20,23H,10-15,19H2,1-9H3/b21-18+
InChIKeyYHQHLJSKAGLOOI-DYTRJAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.79
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one?
The IUPAC name of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one (CID 10693455) is 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one?
The canonical SMILES for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one is CCCCCC(O[Si](C)(C)C(C)(C)C)/C(C#C[Si](C)(C)C)=C/C1CCC(=O)C1.
What is the InChIKey of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one?
The InChIKey is YHQHLJSKAGLOOI-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H44O2Si2/c1-10-11-12-13-23(26-28(8,9)24(2,3)4)21(16-17-27(5,6)7)18-20-14-15-22(25)19-20/h18,20,23H,10-15,19H2,1-9H3/b21-18+.
What are the key properties of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one?
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one has a molecular weight of 420.79 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 10693455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).