(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one

C13H24O2Si — CID 11447832

IUPAC(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one
SMILESCC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O2Si/c1-8-9-12(14)11(2)10-15-16(6,7)13(3,4)5/h11H,10H2,1-7H3/t11-/m0/s1
InChIKeyXWHPKQGMTBFQMD-NSHDSACASA-N
MW240.42 g/mol
LogP3.24
Rot. Bonds4

About (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one

(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one (PubChem CID 11447832) has the molecular formula C13H24O2Si and a molecular weight of 240.42 g/mol. Its IUPAC name is (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one.

Molecular Properties

Compound Name(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one
PubChem CID11447832
Molecular FormulaC13H24O2Si
Molecular Weight240.42 g/mol
Exact Mass240.15
IUPAC Name(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one
SMILESCC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O2Si/c1-8-9-12(14)11(2)10-15-16(6,7)13(3,4)5/h11H,10H2,1-7H3/t11-/m0/s1
InChIKeyXWHPKQGMTBFQMD-NSHDSACASA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.24
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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Related Compounds

4-[(tert-Butyldimethylsilyl)oxy]butan-2-one
CID 11030898
1,8-Bis[[tert-butyl(dimethyl)silyl]oxy]oct-4-yn-3-one
CID 12040186
4-[2,3-Dimethylbutan-2-yl(dimethyl)silyl]oxybutan-2-one
CID 15142237
(3S)-3-methyl-4-triethylsilyloxybutan-2-one
CID 23624325
8-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-4-yn-3-one
CID 85843029
5-[Tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-one
CID 138968520
3-Methyl-2-butanone, 4-t-butyldimethylsilyloxy-
CID 594310
(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 11368226
1-[Tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
2-Butanone, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-methyl-, (3S)-
CID 11229680
6-[Tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one
CID 12764995
7-[Tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-yn-3-one
CID 85711811

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one?
The IUPAC name of (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one (CID 11447832) is (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one.
What is the SMILES notation for (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one?
The canonical SMILES for (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one is CC#CC(=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one?
The InChIKey is XWHPKQGMTBFQMD-NSHDSACASA-N. The full InChI is InChI=1S/C13H24O2Si/c1-8-9-12(14)11(2)10-15-16(6,7)13(3,4)5/h11H,10H2,1-7H3/t11-/m0/s1.
What are the key properties of (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one?
(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one has a molecular weight of 240.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-one is sourced from PubChem (CID 11447832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).