2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one

C17H32O2Si — CID 11403731

IUPAC2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one
SMILESCC(=O)C(CC1C(=O)C(C)(C)CCCC1C)[Si](C)(C)C
InChIInChI=1S/C17H32O2Si/c1-12-9-8-10-17(3,4)16(19)14(12)11-15(13(2)18)20(5,6)7/h12,14-15H,8-11H2,1-7H3
InChIKeyHVKGJVJJUJVQGQ-UHFFFAOYSA-N
MW296.53 g/mol
LogP4.71
Rot. Bonds4

About 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one

2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one (PubChem CID 11403731) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one.

Molecular Properties

Compound Name2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one
PubChem CID11403731
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one
SMILESCC(=O)C(CC1C(=O)C(C)(C)CCCC1C)[Si](C)(C)C
InChIInChI=1S/C17H32O2Si/c1-12-9-8-10-17(3,4)16(19)14(12)11-15(13(2)18)20(5,6)7/h12,14-15H,8-11H2,1-7H3
InChIKeyHVKGJVJJUJVQGQ-UHFFFAOYSA-N
XLogP4.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one?
The IUPAC name of 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one (CID 11403731) is 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one.
What is the SMILES notation for 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one?
The canonical SMILES for 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one is CC(=O)C(CC1C(=O)C(C)(C)CCCC1C)[Si](C)(C)C.
What is the InChIKey of 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one?
The InChIKey is HVKGJVJJUJVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-12-9-8-10-17(3,4)16(19)14(12)11-15(13(2)18)20(5,6)7/h12,14-15H,8-11H2,1-7H3.
What are the key properties of 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one?
2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one has a molecular weight of 296.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-7-(3-oxo-2-trimethylsilylbutyl)cycloheptan-1-one is sourced from PubChem (CID 11403731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).