2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal

C13H22O3Si — CID 139608750

IUPAC2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal
SMILESCC(C=O)=C(C)C1CC(=O)CC1O[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-9(8-14)10(2)12-6-11(15)7-13(12)16-17(3,4)5/h8,12-13H,6-7H2,1-5H3
InChIKeyWWNHMNNZRSBNTB-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.72
Rot. Bonds4

About 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal

2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal (PubChem CID 139608750) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal.

Molecular Properties

Compound Name2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal
PubChem CID139608750
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal
SMILESCC(C=O)=C(C)C1CC(=O)CC1O[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-9(8-14)10(2)12-6-11(15)7-13(12)16-17(3,4)5/h8,12-13H,6-7H2,1-5H3
InChIKeyWWNHMNNZRSBNTB-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.72
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
3-(2-Ethoxy-4-oxocyclopentyl)but-2-enal
CID 139608717
3-[2-[Tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylbut-2-enal
CID 139608745
3-[2-[Tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(E)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]prop-2-enal
CID 11777834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal?
The IUPAC name of 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal (CID 139608750) is 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal.
What is the SMILES notation for 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal?
The canonical SMILES for 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal is CC(C=O)=C(C)C1CC(=O)CC1O[Si](C)(C)C.
What is the InChIKey of 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal?
The InChIKey is WWNHMNNZRSBNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-9(8-14)10(2)12-6-11(15)7-13(12)16-17(3,4)5/h8,12-13H,6-7H2,1-5H3.
What are the key properties of 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal?
2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal has a molecular weight of 254.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal is sourced from PubChem (CID 139608750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).