3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one

C19H38O3Si — CID 21296236

IUPAC3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
SMILESCCCCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCC
InChIInChI=1S/C19H38O3Si/c1-8-10-12-14-17(22-23(6,7)19(3,4)5)13-16(21)18(14)15(20)11-9-2/h14-15,17-18,20H,8-13H2,1-7H3
InChIKeyJKUJIPQUSIYNLA-UHFFFAOYSA-N
MW342.60 g/mol
LogP4.93
Rot. Bonds8

About 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one

3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one (PubChem CID 21296236) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
PubChem CID21296236
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
SMILESCCCCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCC
InChIInChI=1S/C19H38O3Si/c1-8-10-12-14-17(22-23(6,7)19(3,4)5)13-16(21)18(14)15(20)11-9-2/h14-15,17-18,20H,8-13H2,1-7H3
InChIKeyJKUJIPQUSIYNLA-UHFFFAOYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
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-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one?
The IUPAC name of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one (CID 21296236) is 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one.
What is the SMILES notation for 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one?
The canonical SMILES for 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one is CCCCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCC.
What is the InChIKey of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one?
The InChIKey is JKUJIPQUSIYNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-8-10-12-14-17(22-23(6,7)19(3,4)5)13-16(21)18(14)15(20)11-9-2/h14-15,17-18,20H,8-13H2,1-7H3.
What are the key properties of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one?
3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one has a molecular weight of 342.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one is sourced from PubChem (CID 21296236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).