7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one

C13H28O2Si — CID 88552312

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(C)=O
InChIInChI=1S/C13H28O2Si/c1-12(14)10-8-7-9-11-15-16(5,6)13(2,3)4/h7-11H2,1-6H3/i7D2,8D2,9D2
InChIKeyBCPXPMXLDPMOQF-MVMNUHGLSA-N
MW250.49 g/mol
LogP4.16
Rot. Bonds7

About 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one

7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one (PubChem CID 88552312) has the molecular formula C13H28O2Si and a molecular weight of 250.49 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one
PubChem CID88552312
Molecular FormulaC13H28O2Si
Molecular Weight250.49 g/mol
Exact Mass250.22
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(C)=O
InChIInChI=1S/C13H28O2Si/c1-12(14)10-8-7-9-11-15-16(5,6)13(2,3)4/h7-11H2,1-6H3/i7D2,8D2,9D2
InChIKeyBCPXPMXLDPMOQF-MVMNUHGLSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Tert-butyldimethylsilyl)oxy]hexanal
CID 11128129
4-(tert-Butyldimethylsilyloxy)cyclohexanone
CID 10609430
1-((Tert-butyldimethylsilyl)oxy)hexan-3-one
CID 58354548
7-((tert-Butyldimethylsilyl)oxy)heptanal
CID 10922800
2-Hexanone, 6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 10922346
Octanal, 8-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 11108030
3-[Tert-butyl(dimethyl)silyl]oxyoctan-2-one
CID 88003235
(7S)-7-[tert-butyl(dimethyl)silyl]oxyoctan-4-one
CID 10244268
6-Tri(propan-2-yl)silyloxyhexan-2-one
CID 10635941
1-[Tert-butyl(dimethyl)silyl]oxyoctan-3-one
CID 10682669
2-[Tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(7S)-7-[tert-butyl(dimethyl)silyl]oxyoctanal
CID 56837874

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one (CID 88552312) is 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one is [2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(C)=O.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one?
The InChIKey is BCPXPMXLDPMOQF-MVMNUHGLSA-N. The full InChI is InChI=1S/C13H28O2Si/c1-12(14)10-8-7-9-11-15-16(5,6)13(2,3)4/h7-11H2,1-6H3/i7D2,8D2,9D2.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one?
7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one has a molecular weight of 250.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-4,4,5,5,6,6-hexadeuterioheptan-2-one is sourced from PubChem (CID 88552312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).