(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one

C16H30O2Si — CID 11335057

IUPAC(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C16H30O2Si/c1-9-12-10-13(17)11-14(16(12,5)6)18-19(7,8)15(2,3)4/h10,14H,9,11H2,1-8H3/t14-/m0/s1
InChIKeyXUPPFFKRJPEJHQ-AWEZNQCLSA-N
MW282.50 g/mol
LogP4.71
Rot. Bonds3

About (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one

(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 11335057) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
PubChem CID11335057
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C16H30O2Si/c1-9-12-10-13(17)11-14(16(12,5)6)18-19(7,8)15(2,3)4/h10,14H,9,11H2,1-8H3/t14-/m0/s1
InChIKeyXUPPFFKRJPEJHQ-AWEZNQCLSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one (CID 11335057) is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one is CCC1=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is XUPPFFKRJPEJHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-9-12-10-13(17)11-14(16(12,5)6)18-19(7,8)15(2,3)4/h10,14H,9,11H2,1-8H3/t14-/m0/s1.
What are the key properties of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one?
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11335057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).