[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate

C17H26O4Si — CID 11438668

IUPAC[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](C=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C17H26O4Si/c1-17(2,3)22(4,5)21-15(13-18)11-12-20-16(19)14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyYPPPZJJRTHXMME-HNNXBMFYSA-N
MW322.48 g/mol
LogP3.82
Rot. Bonds7

About [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate

[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate (PubChem CID 11438668) has the molecular formula C17H26O4Si and a molecular weight of 322.48 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
PubChem CID11438668
Molecular FormulaC17H26O4Si
Molecular Weight322.48 g/mol
Exact Mass322.16
IUPAC Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](C=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C17H26O4Si/c1-17(2,3)22(4,5)21-15(13-18)11-12-20-16(19)14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyYPPPZJJRTHXMME-HNNXBMFYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.82
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 [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate?
The IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate (CID 11438668) is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate.
What is the SMILES notation for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate?
The canonical SMILES for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate is CC(C)(C)[Si](C)(C)O[C@H](C=O)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate?
The InChIKey is YPPPZJJRTHXMME-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26O4Si/c1-17(2,3)22(4,5)21-15(13-18)11-12-20-16(19)14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate?
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate has a molecular weight of 322.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate is sourced from PubChem (CID 11438668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).