(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one

C17H30O2Si — CID 134857745

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one
SMILESC[C@@H](C#CC(=O)C1CCCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-14(19-20(5,6)17(2,3)4)12-13-16(18)15-10-8-7-9-11-15/h14-15H,7-11H2,1-6H3/t14-/m0/s1
InChIKeyVSLIDVCDTAHROT-AWEZNQCLSA-N
MW294.51 g/mol
LogP4.55
Rot. Bonds3

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one (PubChem CID 134857745) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one
PubChem CID134857745
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one
SMILESC[C@@H](C#CC(=O)C1CCCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-14(19-20(5,6)17(2,3)4)12-13-16(18)15-10-8-7-9-11-15/h14-15H,7-11H2,1-6H3/t14-/m0/s1
InChIKeyVSLIDVCDTAHROT-AWEZNQCLSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-3-trimethylsilylprop-2-yn-1-one
CID 11020104
3-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 12885229
1-Cyclohexyl-3-(triisopropylsilyl)prop-2-yn-1-one
CID 122380975
cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one
CID 139254985
2-[4-[Tert-butyl(dimethyl)silyl]oxybut-2-ynyl]cyclohexan-1-one
CID 139254997
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-yn-2-one
CID 154719880
2-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 154721374
2-(2-Trimethylsilylethynyl)cyclohexan-1-one
CID 131111393
4-[2-[Diethoxy(methyl)silyl]ethyl]cyclohexan-1-one
CID 139758434
4-[2-[Diethoxy(ethyl)silyl]ethyl]cyclohexan-1-one
CID 140126686
4-[2-[Ethyl(dimethoxy)silyl]ethyl]cyclohexan-1-one
CID 140126691
4-[3-[Ethyl(dimethoxy)silyl]propyl]cyclohexan-1-one
CID 140126703

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one (CID 134857745) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one is C[C@@H](C#CC(=O)C1CCCCC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one?
The InChIKey is VSLIDVCDTAHROT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-14(19-20(5,6)17(2,3)4)12-13-16(18)15-10-8-7-9-11-15/h14-15H,7-11H2,1-6H3/t14-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one has a molecular weight of 294.51 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one is sourced from PubChem (CID 134857745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).