4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one

C12H24O3Si — CID 72833382

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one
SMILESCC1C(=O)OCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H24O3Si/c1-9-10(7-8-14-11(9)13)15-16(5,6)12(2,3)4/h9-10H,7-8H2,1-6H3
InChIKeyXQOOLCVAFCTRIG-UHFFFAOYSA-N
MW244.41 g/mol
LogP2.96
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one

4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one (PubChem CID 72833382) has the molecular formula C12H24O3Si and a molecular weight of 244.41 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one
PubChem CID72833382
Molecular FormulaC12H24O3Si
Molecular Weight244.41 g/mol
Exact Mass244.15
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one
SMILESCC1C(=O)OCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H24O3Si/c1-9-10(7-8-14-11(9)13)15-16(5,6)12(2,3)4/h9-10H,7-8H2,1-6H3
InChIKeyXQOOLCVAFCTRIG-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Tert-butyldimethylsiloxy)glutaric anhydride
CID 4141040
Methyl 2,2,4-trimethyl-3-trimethylsiloxyvalerate
CID 14763594
Trimethylsilyl 2-methyl-3-[(trimethylsilyl)oxy]pentanoate
CID 528643
Mevalonic lactone, trimethylsilyl
CID 528660
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 10083872
methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanoate
CID 11266221
4-(Propan-2-yl)-3-(trimethylsilyl)oxetan-2-one
CID 12426049
(3R,4S)-4-propan-2-yl-3-trimethylsilyloxetan-2-one
CID 12426050
(3R,4R)-4-propan-2-yl-3-trimethylsilyloxetan-2-one
CID 12426051
(3S,4R,5R,6R)-3,5,6-trimethyl-4-triethylsilyloxyoxan-2-one
CID 15547025
methyl (2R,3R)-2-methyl-3-triethylsilyloxypentanoate
CID 16731925
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one
CID 45103255

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one (CID 72833382) is 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one is CC1C(=O)OCCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one?
The InChIKey is XQOOLCVAFCTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3Si/c1-9-10(7-8-14-11(9)13)15-16(5,6)12(2,3)4/h9-10H,7-8H2,1-6H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one has a molecular weight of 244.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-one is sourced from PubChem (CID 72833382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).