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

C16H28O3Si — CID 139608745

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal
SMILESCC(C=O)=C(C)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-11(10-17)12(2)14-8-13(18)9-15(14)19-20(6,7)16(3,4)5/h10,14-15H,8-9H2,1-7H3
InChIKeyBGFWWLQWQODIHK-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.89
Rot. Bonds4

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

3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal (PubChem CID 139608745) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal
PubChem CID139608745
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal
SMILESCC(C=O)=C(C)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-11(10-17)12(2)14-8-13(18)9-15(14)19-20(6,7)16(3,4)5/h10,14-15H,8-9H2,1-7H3
InChIKeyBGFWWLQWQODIHK-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[Tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]prop-2-enal
CID 73097326
2-Methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal
CID 139608750
3-[2-[Tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde
CID 9977091
(1S,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-ene-1,2-dicarbaldehyde
CID 9996398
(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethylcyclohex-2-ene-1,2-dicarbaldehyde
CID 10266602
(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-pentylcyclohex-2-ene-1,2-dicarbaldehyde
CID 10337236
(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde
CID 10338930
(E)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]prop-2-enal
CID 11777834
6-[Tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde
CID 85080803
3-Butyl-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-ene-1,2-dicarbaldehyde
CID 85087129
6-[Tert-butyl(dimethyl)silyl]oxy-3-pentylcyclohex-2-ene-1,2-dicarbaldehyde
CID 85114455

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal (CID 139608745) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal is CC(C=O)=C(C)C1CC(=O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal?
The InChIKey is BGFWWLQWQODIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-11(10-17)12(2)14-8-13(18)9-15(14)19-20(6,7)16(3,4)5/h10,14-15H,8-9H2,1-7H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal?
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal has a molecular weight of 296.48 g/mol, XLogP of 3.89, 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-methylbut-2-enal is sourced from PubChem (CID 139608745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).