1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one

C20H38O2Si — CID 134838782

IUPAC1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one
SMILESCCC(=O)C(C1CCCCC1)C(O[Si](C)(C)C)C1CCCCC1
InChIInChI=1S/C20H38O2Si/c1-5-18(21)19(16-12-8-6-9-13-16)20(22-23(2,3)4)17-14-10-7-11-15-17/h16-17,19-20H,5-15H2,1-4H3
InChIKeyNJJZSTFGQVGQQY-UHFFFAOYSA-N
MW338.61 g/mol
LogP5.96
Rot. Bonds7

About 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one

1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one (PubChem CID 134838782) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one.

Molecular Properties

Compound Name1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one
PubChem CID134838782
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one
SMILESCCC(=O)C(C1CCCCC1)C(O[Si](C)(C)C)C1CCCCC1
InChIInChI=1S/C20H38O2Si/c1-5-18(21)19(16-12-8-6-9-13-16)20(22-23(2,3)4)17-14-10-7-11-15-17/h16-17,19-20H,5-15H2,1-4H3
InChIKeyNJJZSTFGQVGQQY-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.96
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

1,2-Dicyclohexyl-2-trimethylsilyloxyethanone
CID 10590062
3-(4-(2-((tert-Butyl(dimethyl)silyl)oxy)-4-oxocyclopentyl)butyl)-4-isopropylcyclohexanone
CID 496447
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 11832982
trans-(2R,5S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 45378851
4-Cyclohexyl-5-methyl-5-trimethylsilyloxyhexan-3-one
CID 134838817
4-Cyclohexyl-5-trimethylsilyloxyhexan-3-one
CID 134859510
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 145996496
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohexan-1-one
CID 145996498
5-(2-Hydroxy-1-methylethyl)-2-methylcyclohexanone, TBDMS derivative
CID 614805
2-[Tert-butyl(dimethyl)silyl]oxy-1,2-dicyclohexylethanone
CID 10759483

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one?
The IUPAC name of 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one (CID 134838782) is 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one.
What is the SMILES notation for 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one?
The canonical SMILES for 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one is CCC(=O)C(C1CCCCC1)C(O[Si](C)(C)C)C1CCCCC1.
What is the InChIKey of 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one?
The InChIKey is NJJZSTFGQVGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-5-18(21)19(16-12-8-6-9-13-16)20(22-23(2,3)4)17-14-10-7-11-15-17/h16-17,19-20H,5-15H2,1-4H3.
What are the key properties of 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one?
1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one has a molecular weight of 338.61 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-1-trimethylsilyloxypentan-3-one is sourced from PubChem (CID 134838782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).