4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal

C16H28O3Si — CID 15091039

IUPAC4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal
SMILESCC[Si](CC)(CC)OC(CCC=O)C1CCC=CC1=O
InChIInChI=1S/C16H28O3Si/c1-4-20(5-2,6-3)19-16(12-9-13-17)14-10-7-8-11-15(14)18/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3
InChIKeyFBCMFDDTRKQKLI-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.89
Rot. Bonds9

About 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal

4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal (PubChem CID 15091039) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal.

Molecular Properties

Compound Name4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal
PubChem CID15091039
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal
SMILESCC[Si](CC)(CC)OC(CCC=O)C1CCC=CC1=O
InChIInChI=1S/C16H28O3Si/c1-4-20(5-2,6-3)19-16(12-9-13-17)14-10-7-8-11-15(14)18/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3
InChIKeyFBCMFDDTRKQKLI-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
CID 11335057
3-[2-[Tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
CID 139608803
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one
CID 160981265
1-(1,1,2-Trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one
CID 174833656
(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal
CID 10403038
(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-ene-1,2-dicarbaldehyde
CID 10423177
(4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-one
CID 10562928
(E)-1-[(2R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]pent-3-en-2-one
CID 11267829
(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
CID 11587244
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-3-en-1-yl-2-methylbutanal
CID 11630566
(5R,6S)-5-methyl-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 11770933

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal?
The IUPAC name of 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal (CID 15091039) is 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal.
What is the SMILES notation for 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal?
The canonical SMILES for 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal is CC[Si](CC)(CC)OC(CCC=O)C1CCC=CC1=O.
What is the InChIKey of 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal?
The InChIKey is FBCMFDDTRKQKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-4-20(5-2,6-3)19-16(12-9-13-17)14-10-7-8-11-15(14)18/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3.
What are the key properties of 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal?
4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal has a molecular weight of 296.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxocyclohex-3-en-1-yl)-4-triethylsilyloxybutanal is sourced from PubChem (CID 15091039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).