tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate

C20H38O6Si — CID 87348687

IUPACtert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate
SMILESC=CCOCC(C(=O)OC(C)(C)C)C(COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O6Si/c1-11-12-23-13-16(18(22)25-19(3,4)5)17(14-24-15(2)21)26-27(9,10)20(6,7)8/h11,16-17H,1,12-14H2,2-10H3
InChIKeyIMQADXQOBHWVFJ-UHFFFAOYSA-N
MW402.60 g/mol
LogP4.10
Rot. Bonds10

About tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate

tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate (PubChem CID 87348687) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate
PubChem CID87348687
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Nametert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate
SMILESC=CCOCC(C(=O)OC(C)(C)C)C(COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O6Si/c1-11-12-23-13-16(18(22)25-19(3,4)5)17(14-24-15(2)21)26-27(9,10)20(6,7)8/h11,16-17H,1,12-14H2,2-10H3
InChIKeyIMQADXQOBHWVFJ-UHFFFAOYSA-N
XLogP4.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate?
The IUPAC name of tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate (CID 87348687) is tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate.
What is the SMILES notation for tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate?
The canonical SMILES for tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate is C=CCOCC(C(=O)OC(C)(C)C)C(COC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate?
The InChIKey is IMQADXQOBHWVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-11-12-23-13-16(18(22)25-19(3,4)5)17(14-24-15(2)21)26-27(9,10)20(6,7)8/h11,16-17H,1,12-14H2,2-10H3.
What are the key properties of tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate?
tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate has a molecular weight of 402.60 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate is sourced from PubChem (CID 87348687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).