(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one

C12H22O2Si — CID 123720335

IUPAC(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-8-11(13)10(2)9-14-15(6,7)12(3,4)5/h1,10H,9H2,2-7H3/t10-/m0/s1
InChIKeyOXPUVNVKCMWHBZ-JTQLQIEISA-N
MW226.39 g/mol
LogP2.85
Rot. Bonds4

About (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one

(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one (PubChem CID 123720335) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one.

Molecular Properties

Compound Name(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one
PubChem CID123720335
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-8-11(13)10(2)9-14-15(6,7)12(3,4)5/h1,10H,9H2,2-7H3/t10-/m0/s1
InChIKeyOXPUVNVKCMWHBZ-JTQLQIEISA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
The IUPAC name of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one (CID 123720335) is (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one.
What is the SMILES notation for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
The canonical SMILES for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one is C#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
The InChIKey is OXPUVNVKCMWHBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O2Si/c1-8-11(13)10(2)9-14-15(6,7)12(3,4)5/h1,10H,9H2,2-7H3/t10-/m0/s1.
What are the key properties of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one?
(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one has a molecular weight of 226.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-yn-3-one is sourced from PubChem (CID 123720335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).