ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate

C12H26O3Si — CID 12914544

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCCOC(=O)CC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H26O3Si/c1-8-14-11(13)9-10(2)15-16(6,7)12(3,4)5/h10H,8-9H2,1-7H3
InChIKeyYBEHVAVLIUANQX-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate

ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 12914544) has the molecular formula C12H26O3Si and a molecular weight of 246.42 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID12914544
Molecular FormulaC12H26O3Si
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCCOC(=O)CC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H26O3Si/c1-8-14-11(13)9-10(2)15-16(6,7)12(3,4)5/h10H,8-9H2,1-7H3
InChIKeyYBEHVAVLIUANQX-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

beta-Hydroxybutyric acid (tms)
CID 521577
Butanoic acid, 3-trimethylsilyloxy-, ethyl ester
CID 554460
Methyl (R)-3-[(tert-Butyldimethylsilyl)oxy]butanoate
CID 11009839
methyl (S)-(+)-3-(t-butyldimethylsilyloxy)-2-methylpropionate
CID 11128183
Butanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, ethyl ester, (3R)-
CID 12914545
mono-Ethyl malonate, TBDMS derivative
CID 89245308
(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 10911032
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-iodobutanoate
CID 11090030
(R)-3-(tert-Butyldimethylsilyloxy)butanoic acid
CID 11096091
(2R)-Methyl 3-{[tert-butyldimethylsilyl)oxy]}-2-methylpropionate
CID 11831316
Propanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, methyl ester
CID 21589837
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 46236584

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 12914544) is ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate is CCOC(=O)CC(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is YBEHVAVLIUANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3Si/c1-8-14-11(13)9-10(2)15-16(6,7)12(3,4)5/h10H,8-9H2,1-7H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 246.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 12914544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).