5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one

C21H46O3Si2 — CID 3662638

IUPAC5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one
SMILESCCC(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-14-17(22)21(8,9)18(24-26(12,13)20(5,6)7)15-16-23-25(10,11)19(2,3)4/h18H,14-16H2,1-13H3
InChIKeyUJQYSULRVHITNL-UHFFFAOYSA-N
MW402.77 g/mol
LogP6.79
Rot. Bonds9

About 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one

5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one (PubChem CID 3662638) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one.

Molecular Properties

Compound Name5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one
PubChem CID3662638
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one
SMILESCCC(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-14-17(22)21(8,9)18(24-26(12,13)20(5,6)7)15-16-23-25(10,11)19(2,3)4/h18H,14-16H2,1-13H3
InChIKeyUJQYSULRVHITNL-UHFFFAOYSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.79
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

(5S)-5,7-Bis-{[tert-butyldimethylsilyl)oxy]}-4,4-dimethylheptan-3-one
CID 9909110
(4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-trimethylsilylhept-1-yn-3-one
CID 101756873
(4R,5R,6R,7R)-4,6-dimethyl-7-triethylsilyloxy-5-trimethylsilyloxyoctan-3-one
CID 134954182
(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
CID 138975699
4,4-Dimethyl-6-tri(propan-2-yl)silyloxyhexan-2-one
CID 162397609
6-Ethyl-3-octanone, 5-(t-butyldimethylsilyloxy)-7-triethylsilyloxy-
CID 554767
4,6-Bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one
CID 5085123
(4S)-4,6-Bis-{[tert-butyldimethylsilyl)oxy]}-3,3-dimethylhexan-2-one
CID 11257750
5-[Tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4-dimethylheptan-3-one
CID 18318824
5(S)-(tert-Butyl-dimethyl-silyloxy)-7-hydroxy-4,4-dimethyl-heptan-3-one
CID 22949805
(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one
CID 57323746
(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
CID 87871050

Frequently Asked Questions

What is the IUPAC name of 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one?
The IUPAC name of 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one (CID 3662638) is 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one.
What is the SMILES notation for 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one?
The canonical SMILES for 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one is CCC(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one?
The InChIKey is UJQYSULRVHITNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-14-17(22)21(8,9)18(24-26(12,13)20(5,6)7)15-16-23-25(10,11)19(2,3)4/h18H,14-16H2,1-13H3.
What are the key properties of 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one?
5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one has a molecular weight of 402.77 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one is sourced from PubChem (CID 3662638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).