4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one

C17H30OSi — CID 135049648

IUPAC4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one
SMILESCC1CC(C(C)(C)C)CC(CC#C[Si](C)(C)C)C1=O
InChIInChI=1S/C17H30OSi/c1-13-11-15(17(2,3)4)12-14(16(13)18)9-8-10-19(5,6)7/h13-15H,9,11-12H2,1-7H3
InChIKeyQWNZOUSAUNUZRE-UHFFFAOYSA-N
MW278.51 g/mol
LogP4.53
Rot. Bonds1

About 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one

4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one (PubChem CID 135049648) has the molecular formula C17H30OSi and a molecular weight of 278.51 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one
PubChem CID135049648
Molecular FormulaC17H30OSi
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one
SMILESCC1CC(C(C)(C)C)CC(CC#C[Si](C)(C)C)C1=O
InChIInChI=1S/C17H30OSi/c1-13-11-15(17(2,3)4)12-14(16(13)18)9-8-10-19(5,6)7/h13-15H,9,11-12H2,1-7H3
InChIKeyQWNZOUSAUNUZRE-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-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

1-Cyclohexyl-3-trimethylsilylprop-2-yn-1-one
CID 11020104
(-)-(R)-4,4-Dimethyl-3-(2-(trimethylsilyl)ethyl)cyclohexanone
CID 57336735
(3S)-3-methyl-3-(3-trimethylsilylpropyl)cyclohexan-1-one
CID 72192762
1-(1-Adamantyl)-3-trimethylsilylprop-2-yn-1-one
CID 10706496
3-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 12885229
(3R)-3-(2-methylpropyl)-3-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 52921058
4-Tert-butyl-2-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one
CID 75040801
4-Methyl-1-trimethylsilyldec-1-yn-3-one
CID 101512279
1-Cyclohexyl-3-(triisopropylsilyl)prop-2-yn-1-one
CID 122380975
3-[Dimethyl(2,3,3,4-tetramethylpentan-2-yl)silyl]-3,5,5-trimethylcyclohexan-1-one
CID 139263738
2-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 154721374
2-Acetyl-2-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 164668741

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one (CID 135049648) is 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one is CC1CC(C(C)(C)C)CC(CC#C[Si](C)(C)C)C1=O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one?
The InChIKey is QWNZOUSAUNUZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OSi/c1-13-11-15(17(2,3)4)12-14(16(13)18)9-8-10-19(5,6)7/h13-15H,9,11-12H2,1-7H3.
What are the key properties of 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one?
4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one has a molecular weight of 278.51 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6-(3-trimethylsilylprop-2-ynyl)cyclohexan-1-one is sourced from PubChem (CID 135049648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).