diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate

C21H28O5Si — CID 102193464

IUPACdiethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C)(CC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H28O5Si/c1-6-25-19(23)21(20(24)26-7-2,14-11-15-27(3,4)5)16-18(22)17-12-9-8-10-13-17/h8-10,12-13H,6-7,14,16H2,1-5H3
InChIKeySDPYFNVUNMHSHN-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.64
Rot. Bonds8

About diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate

diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate (PubChem CID 102193464) has the molecular formula C21H28O5Si and a molecular weight of 388.54 g/mol. Its IUPAC name is diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
PubChem CID102193464
Molecular FormulaC21H28O5Si
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Namediethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C)(CC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H28O5Si/c1-6-25-19(23)21(20(24)26-7-2,14-11-15-27(3,4)5)16-18(22)17-12-9-8-10-13-17/h8-10,12-13H,6-7,14,16H2,1-5H3
InChIKeySDPYFNVUNMHSHN-UHFFFAOYSA-N
XLogP3.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2-bromophenyl)methyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 14713451
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
diethyl 2-(3-methylbut-2-enyl)-2-(4-phenyl-4-phenyliminobut-2-ynyl)propanedioate
CID 132523167
ethyl (E)-3-phenyl-5-trimethylsilylpent-2-en-4-ynoate
CID 87997933
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
4-trimethylsilylbut-3-ynyl benzoate
CID 15214161
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
(2R)-2-phenyl-5-trimethylsilylpent-4-yn-2-ol
CID 134964720
1-O-ethyl 3-O-methyl 2-(cyanomethyl)-2-[2-(furan-2-yl)-2-oxoethyl]propanedioate
CID 102597746

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate (CID 102193464) is diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate is CCOC(=O)C(CC#C[Si](C)(C)C)(CC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The InChIKey is SDPYFNVUNMHSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5Si/c1-6-25-19(23)21(20(24)26-7-2,14-11-15-27(3,4)5)16-18(22)17-12-9-8-10-13-17/h8-10,12-13H,6-7,14,16H2,1-5H3.
What are the key properties of diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate has a molecular weight of 388.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate is sourced from PubChem (CID 102193464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).