ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate

C16H22O4Si — CID 46894750

IUPACethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccc(C)cc1)O[Si](C)(C)C
InChIInChI=1S/C16H22O4Si/c1-6-19-16(18)15(20-21(3,4)5)11-14(17)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3/b15-11+
InChIKeyDQPHEQOJTOBLBO-RVDMUPIBSA-N
MW306.43 g/mol
LogP3.48
Rot. Bonds6

About ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate

ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate (PubChem CID 46894750) has the molecular formula C16H22O4Si and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
PubChem CID46894750
Molecular FormulaC16H22O4Si
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccc(C)cc1)O[Si](C)(C)C
InChIInChI=1S/C16H22O4Si/c1-6-19-16(18)15(20-21(3,4)5)11-14(17)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3/b15-11+
InChIKeyDQPHEQOJTOBLBO-RVDMUPIBSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate (CID 46894750) is ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate is CCOC(=O)/C(=C\C(=O)c1ccc(C)cc1)O[Si](C)(C)C.
What is the InChIKey of ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
The InChIKey is DQPHEQOJTOBLBO-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H22O4Si/c1-6-19-16(18)15(20-21(3,4)5)11-14(17)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3/b15-11+.
What are the key properties of ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate has a molecular weight of 306.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-methylphenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate is sourced from PubChem (CID 46894750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).