trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one

C15H28O2Si — CID 134889730

IUPACtrans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one
SMILESCC(=O)C(C[C@]1(C)C(=O)CCC[C@H]1C)[Si](C)(C)C
InChIInChI=1S/C15H28O2Si/c1-11-8-7-9-14(17)15(11,3)10-13(12(2)16)18(4,5)6/h11,13H,7-10H2,1-6H3/t11-,13?,15+/m1/s1
InChIKeyIKODTOUNVINQRE-ZHOBSPGKSA-N
MW268.47 g/mol
LogP4.07
Rot. Bonds4

About trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one

trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one (PubChem CID 134889730) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one
PubChem CID134889730
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Nametrans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one
SMILESCC(=O)C(C[C@]1(C)C(=O)CCC[C@H]1C)[Si](C)(C)C
InChIInChI=1S/C15H28O2Si/c1-11-8-7-9-14(17)15(11,3)10-13(12(2)16)18(4,5)6/h11,13H,7-10H2,1-6H3/t11-,13?,15+/m1/s1
InChIKeyIKODTOUNVINQRE-ZHOBSPGKSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanone, 2,3-dimethyl-2-(3-oxobutyl)-
CID 536789
5,5-Dimethyl-4-propyl-1,3-cyclohexanedione
CID 13614745
5,5-Dimethyl-4-propan-2-ylcyclohexane-1,3-dione
CID 13614746
(2S)-2-ethyl-2-(4-methyl-3-oxopentyl)cyclohexan-1-one
CID 135031313
(-)-(R)-4,4-Dimethyl-3-(2-(trimethylsilyl)ethyl)cyclohexanone
CID 57336735
(3S)-3-methyl-3-(3-trimethylsilylpropyl)cyclohexan-1-one
CID 72192762
4-Acetyl-3,3,5,5-tetramethylcyclohexan-1-one
CID 86026
1,3-Cyclohexanedione, 2-(1,1-dimethylethyl)-
CID 142159
4,5,5-Trimethylcyclohexane-1,3-dione
CID 13149434
3,3-Dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 14357708
3-Methyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one
CID 13097493
1-[6-(Trimethylsilylmethyl)-7-bicyclo[4.2.0]octanyl]ethanone
CID 15074443

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one (CID 134889730) is trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one is CC(=O)C(C[C@]1(C)C(=O)CCC[C@H]1C)[Si](C)(C)C.
What is the InChIKey of trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one?
The InChIKey is IKODTOUNVINQRE-ZHOBSPGKSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-11-8-7-9-14(17)15(11,3)10-13(12(2)16)18(4,5)6/h11,13H,7-10H2,1-6H3/t11-,13?,15+/m1/s1.
What are the key properties of trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one?
trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one has a molecular weight of 268.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2,3-dimethyl-2-(3-oxo-2-trimethylsilylbutyl)cyclohexan-1-one is sourced from PubChem (CID 134889730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).