(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one

C14H30O2Si — CID 139923517

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(C)=O
InChIInChI=1S/C14H30O2Si/c1-10-12(14(6,7)11(2)15)16-17(8,9)13(3,4)5/h12H,10H2,1-9H3/t12-/m0/s1
InChIKeyWHMSCFYLJOYUMG-LBPRGKRZSA-N
MW258.48 g/mol
LogP4.40
Rot. Bonds5

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one (PubChem CID 139923517) has the molecular formula C14H30O2Si and a molecular weight of 258.48 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one
PubChem CID139923517
Molecular FormulaC14H30O2Si
Molecular Weight258.48 g/mol
Exact Mass258.20
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(C)=O
InChIInChI=1S/C14H30O2Si/c1-10-12(14(6,7)11(2)15)16-17(8,9)13(3,4)5/h12H,10H2,1-9H3/t12-/m0/s1
InChIKeyWHMSCFYLJOYUMG-LBPRGKRZSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.48
LogP ≤ 54.40
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 (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one (CID 139923517) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one is CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(C)=O.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one?
The InChIKey is WHMSCFYLJOYUMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H30O2Si/c1-10-12(14(6,7)11(2)15)16-17(8,9)13(3,4)5/h12H,10H2,1-9H3/t12-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one has a molecular weight of 258.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylhexan-2-one is sourced from PubChem (CID 139923517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).