(2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate

C16H32O4Si — CID 135046708

IUPAC(2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate
SMILESCCCCC(CCCC(C)=O)C(OC(C)=O)O[Si](C)(C)C
InChIInChI=1S/C16H32O4Si/c1-7-8-11-15(12-9-10-13(2)17)16(19-14(3)18)20-21(4,5)6/h15-16H,7-12H2,1-6H3
InChIKeyTWKZNFBVXRXWIJ-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.29
Rot. Bonds11

About (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate

(2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate (PubChem CID 135046708) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate.

Molecular Properties

Compound Name(2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate
PubChem CID135046708
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name(2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate
SMILESCCCCC(CCCC(C)=O)C(OC(C)=O)O[Si](C)(C)C
InChIInChI=1S/C16H32O4Si/c1-7-8-11-15(12-9-10-13(2)17)16(19-14(3)18)20-21(4,5)6/h15-16H,7-12H2,1-6H3
InChIKeyTWKZNFBVXRXWIJ-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate?
The IUPAC name of (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate (CID 135046708) is (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate.
What is the SMILES notation for (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate?
The canonical SMILES for (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate is CCCCC(CCCC(C)=O)C(OC(C)=O)O[Si](C)(C)C.
What is the InChIKey of (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate?
The InChIKey is TWKZNFBVXRXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-7-8-11-15(12-9-10-13(2)17)16(19-14(3)18)20-21(4,5)6/h15-16H,7-12H2,1-6H3.
What are the key properties of (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate?
(2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate has a molecular weight of 316.51 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate is sourced from PubChem (CID 135046708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).