3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one

C20H38O3Si — CID 10937146

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one
SMILESCCC(=O)CC1(O[Si](C)(C)C(C)(C)C)CCCCCC(=O)C1(C)C
InChIInChI=1S/C20H38O3Si/c1-9-16(21)15-20(23-24(7,8)18(2,3)4)14-12-10-11-13-17(22)19(20,5)6/h9-15H2,1-8H3
InChIKeyDOHKLEAZVQOJFO-UHFFFAOYSA-N
MW354.61 g/mol
LogP5.68
Rot. Bonds5

About 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one

3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one (PubChem CID 10937146) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one
PubChem CID10937146
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one
SMILESCCC(=O)CC1(O[Si](C)(C)C(C)(C)C)CCCCCC(=O)C1(C)C
InChIInChI=1S/C20H38O3Si/c1-9-16(21)15-20(23-24(7,8)18(2,3)4)14-12-10-11-13-17(22)19(20,5)6/h9-15H2,1-8H3
InChIKeyDOHKLEAZVQOJFO-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one (CID 10937146) is 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one is CCC(=O)CC1(O[Si](C)(C)C(C)(C)C)CCCCCC(=O)C1(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one?
The InChIKey is DOHKLEAZVQOJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-9-16(21)15-20(23-24(7,8)18(2,3)4)14-12-10-11-13-17(22)19(20,5)6/h9-15H2,1-8H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one?
3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one has a molecular weight of 354.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-(2-oxobutyl)cyclooctan-1-one is sourced from PubChem (CID 10937146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).