trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one

C15H28OSi — CID 132553387

IUPACtrans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one
SMILESC/C(=C\C[C@]1(C)C(=O)CCC[C@H]1C)[Si](C)(C)C
InChIInChI=1S/C15H28OSi/c1-12-8-7-9-14(16)15(12,3)11-10-13(2)17(4,5)6/h10,12H,7-9,11H2,1-6H3/b13-10+/t12-,15+/m1/s1
InChIKeyOZTOEXHHJSOPJG-RYGRJTBMSA-N
MW252.47 g/mol
LogP4.60
Rot. Bonds3

About trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one

trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one (PubChem CID 132553387) has the molecular formula C15H28OSi and a molecular weight of 252.47 g/mol. Its IUPAC name is trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one
PubChem CID132553387
Molecular FormulaC15H28OSi
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Nametrans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one
SMILESC/C(=C\C[C@]1(C)C(=O)CCC[C@H]1C)[Si](C)(C)C
InChIInChI=1S/C15H28OSi/c1-12-8-7-9-14(16)15(12,3)11-10-13(2)17(4,5)6/h10,12H,7-9,11H2,1-6H3/b13-10+/t12-,15+/m1/s1
InChIKeyOZTOEXHHJSOPJG-RYGRJTBMSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one with MolForge

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Related Compounds

Dihydro-alpha-ionone
CID 35821
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
CID 12858404
(4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
CID 10536930
2-Pentanone, 4-(2,6,6-trimethyl-2-cyclohexenyl)
CID 579168
(+)-(5S,10S)-3,4,4aR,7,8,8aR-Hexahydro-5,8a-dimethylnaphthalen-2(1H)-one
CID 11805311
4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one
CID 14489319
4-[(1R,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]butan-2-one
CID 14489320
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-2-one
CID 3017532
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7-hexahydronaphthalen-2-one
CID 163193857
(-)-(3R)-3-(2-(Cyclohex-3-enyl)ethyl)-4,4-dimethylcyclohexanone
CID 57336737
4-(4-tert-Butylcyclohex-1-en-1-yl)butan-2-one
CID 11275803

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one (CID 132553387) is trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one is C/C(=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-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one?
The InChIKey is OZTOEXHHJSOPJG-RYGRJTBMSA-N. The full InChI is InChI=1S/C15H28OSi/c1-12-8-7-9-14(16)15(12,3)11-10-13(2)17(4,5)6/h10,12H,7-9,11H2,1-6H3/b13-10+/t12-,15+/m1/s1.
What are the key properties of trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one?
trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one has a molecular weight of 252.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 132553387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).