methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate

C16H24O5Si — CID 15313901

IUPACmethyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C\C=O)C(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C16H24O5Si/c1-16(2,3)22(5,6)21-14-10-13(18)12(15(19)20-4)9-11(14)7-8-17/h7-9,14H,10H2,1-6H3/b11-7+
InChIKeyMLNSSHBWDJCXGM-YRNVUSSQSA-N
MW324.45 g/mol
LogP2.57
Rot. Bonds4

About methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate

methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate (PubChem CID 15313901) has the molecular formula C16H24O5Si and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate
PubChem CID15313901
Molecular FormulaC16H24O5Si
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Namemethyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C\C=O)C(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C16H24O5Si/c1-16(2,3)22(5,6)21-14-10-13(18)12(15(19)20-4)9-11(14)7-8-17/h7-9,14H,10H2,1-6H3/b11-7+
InChIKeyMLNSSHBWDJCXGM-YRNVUSSQSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate (CID 15313901) is methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate is COC(=O)C1=C/C(=C\C=O)C(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate?
The InChIKey is MLNSSHBWDJCXGM-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H24O5Si/c1-16(2,3)22(5,6)21-14-10-13(18)12(15(19)20-4)9-11(14)7-8-17/h7-9,14H,10H2,1-6H3/b11-7+.
What are the key properties of methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate?
methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxo-3-(2-oxoethylidene)cyclohexene-1-carboxylate is sourced from PubChem (CID 15313901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).