5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one

C19H34O3Si — CID 11427744

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1=C(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H34O3Si/c1-13(20)10-11-15-14(2)16(21)12-17(19(15,6)7)22-23(8,9)18(3,4)5/h17H,10-12H2,1-9H3
InChIKeyYXUPFWDDOJYTAG-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.06
Rot. Bonds5

About 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one

5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one (PubChem CID 11427744) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID11427744
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1=C(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H34O3Si/c1-13(20)10-11-15-14(2)16(21)12-17(19(15,6)7)22-23(8,9)18(3,4)5/h17H,10-12H2,1-9H3
InChIKeyYXUPFWDDOJYTAG-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

3-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]cyclohex-2-en-1-one
CID 11022792
4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
CID 135020379
(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 135070558
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-(3-methylbut-2-en-1-yl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786780
4-(3-((Tert-butyldimethylsilyl)oxy)propyl)-4-(3-methylbut-2-en-1-yl)cyclohex-2-en-1-one
CID 162786833
(3R,7R)-7-((E)-but-2-en-1-yl)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786860
3-([tert-Butyl(dimethyl)silyl]oxy)-7-isopropenyl-1,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
CID 625954
Bicyclo[4.4.0]dec-1-en-3-one, 2,6-dimethyl-9-isopropenyl-4-triethylsilyloxy-
CID 629252
(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
CID 10426305
5-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 11022379
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
CID 11335057
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15409209

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one (CID 11427744) is 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one is CC(=O)CCC1=C(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
The InChIKey is YXUPFWDDOJYTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-13(20)10-11-15-14(2)16(21)12-17(19(15,6)7)22-23(8,9)18(3,4)5/h17H,10-12H2,1-9H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one?
5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one has a molecular weight of 338.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11427744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).