[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate

C16H30O4Si — CID 85398368

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate
SMILESC=C(C)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C16H30O4Si/c1-12(2)9-14(20-15(18)10-13(3)17)11-19-21(7,8)16(4,5)6/h14H,1,9-11H2,2-8H3
InChIKeyWQCFBXSTCADKCF-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.87
Rot. Bonds8

About [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate

[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate (PubChem CID 85398368) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate
PubChem CID85398368
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate
SMILESC=C(C)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C16H30O4Si/c1-12(2)9-14(20-15(18)10-13(3)17)11-19-21(7,8)16(4,5)6/h14H,1,9-11H2,2-8H3
InChIKeyWQCFBXSTCADKCF-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate (CID 85398368) is [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate is C=C(C)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)CC(C)=O.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate?
The InChIKey is WQCFBXSTCADKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-12(2)9-14(20-15(18)10-13(3)17)11-19-21(7,8)16(4,5)6/h14H,1,9-11H2,2-8H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate?
[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate has a molecular weight of 314.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] 3-oxobutanoate is sourced from PubChem (CID 85398368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).