[(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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Related Compounds

[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
CID 11166757
[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
CID 163284383
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
CID 122384126
[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
CID 101036712
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate
CID 44604460
[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
CID 11059015
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428

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).