ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate

C13H26O4Si — CID 46899486

IUPACethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
SMILESCCOC(=O)C[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O4Si/c1-7-16-12(15)10-11(8-9-14)17-18(5,6)13(2,3)4/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
InChIKeyZDWICVZYCAGYEL-NSHDSACASA-N
MW274.43 g/mol
LogP2.92
Rot. Bonds7

About ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate

ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate (PubChem CID 46899486) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
PubChem CID46899486
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
SMILESCCOC(=O)C[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O4Si/c1-7-16-12(15)10-11(8-9-14)17-18(5,6)13(2,3)4/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
InChIKeyZDWICVZYCAGYEL-NSHDSACASA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate (CID 46899486) is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate.
What is the SMILES notation for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The canonical SMILES for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate is CCOC(=O)C[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The InChIKey is ZDWICVZYCAGYEL-NSHDSACASA-N. The full InChI is InChI=1S/C13H26O4Si/c1-7-16-12(15)10-11(8-9-14)17-18(5,6)13(2,3)4/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate has a molecular weight of 274.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate is sourced from PubChem (CID 46899486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).