1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one

C16H28O2Si — CID 75628889

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
SMILESCC1=CC2(CCO[Si](C)(C)C(C)(C)C)CCC1C2=O
InChIInChI=1S/C16H28O2Si/c1-12-11-16(8-7-13(12)14(16)17)9-10-18-19(5,6)15(2,3)4/h11,13H,7-10H2,1-6H3
InChIKeyGDJSCCYZSAAGNU-UHFFFAOYSA-N
MW280.48 g/mol
LogP4.32
Rot. Bonds4

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one (PubChem CID 75628889) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
PubChem CID75628889
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
SMILESCC1=CC2(CCO[Si](C)(C)C(C)(C)C)CCC1C2=O
InChIInChI=1S/C16H28O2Si/c1-12-11-16(8-7-13(12)14(16)17)9-10-18-19(5,6)15(2,3)4/h11,13H,7-10H2,1-6H3
InChIKeyGDJSCCYZSAAGNU-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
(2R)-2-[2-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohex-3-en-1-one
CID 57413056
(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
CID 71682389
(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylbicyclo[3.2.0]hept-3-en-2-one
CID 134832299
(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one
CID 162404896
(4S,5S)-3,3,7-trimethyl-8-((triethylsilyl)oxy)-4-vinylspiro[4.5]dec-7-en-1-one
CID 167311407
(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
CID 10090063
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 18990277
(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 22852583
(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 57200192
(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 67769546

Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one (CID 75628889) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one is CC1=CC2(CCO[Si](C)(C)C(C)(C)C)CCC1C2=O.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is GDJSCCYZSAAGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-12-11-16(8-7-13(12)14(16)17)9-10-18-19(5,6)15(2,3)4/h11,13H,7-10H2,1-6H3.
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one?
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 280.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 75628889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).