3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal

C15H26O3Si — CID 139608774

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
SMILESCC(C=O)=CC1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O3Si/c1-11(10-16)7-12-8-13(17)9-14(12)18-19(5,6)15(2,3)4/h7,10,12,14H,8-9H2,1-6H3
InChIKeyVFFNEBSLJMHLRA-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.50
Rot. Bonds4

About 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal

3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal (PubChem CID 139608774) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
PubChem CID139608774
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
SMILESCC(C=O)=CC1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O3Si/c1-11(10-16)7-12-8-13(17)9-14(12)18-19(5,6)15(2,3)4/h7,10,12,14H,8-9H2,1-6H3
InChIKeyVFFNEBSLJMHLRA-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
2-methyl-3-[2-(oxan-2-yloxy)-5-oxocyclohexyl]prop-2-enal
CID 139608746
2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid
CID 10150141
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
methyl (1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylcyclohexane-1-carboxylate
CID 102066665
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal (CID 139608774) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal is CC(C=O)=CC1CC(=O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal?
The InChIKey is VFFNEBSLJMHLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-11(10-16)7-12-8-13(17)9-14(12)18-19(5,6)15(2,3)4/h7,10,12,14H,8-9H2,1-6H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal?
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal has a molecular weight of 282.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal is sourced from PubChem (CID 139608774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).