diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate

C17H28O4Si — CID 134887035

IUPACdiethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate
SMILESC#CCC(CC(=C)C[Si](C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O4Si/c1-8-11-17(15(18)20-9-2,16(19)21-10-3)12-14(4)13-22(5,6)7/h1H,4,9-13H2,2-3,5-7H3
InChIKeyPNADTNBXPJQFDM-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.41
Rot. Bonds9

About diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate

diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate (PubChem CID 134887035) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate
PubChem CID134887035
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Namediethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate
SMILESC#CCC(CC(=C)C[Si](C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O4Si/c1-8-11-17(15(18)20-9-2,16(19)21-10-3)12-14(4)13-22(5,6)7/h1H,4,9-13H2,2-3,5-7H3
InChIKeyPNADTNBXPJQFDM-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate (CID 134887035) is diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate is C#CCC(CC(=C)C[Si](C)(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate?
The InChIKey is PNADTNBXPJQFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-8-11-17(15(18)20-9-2,16(19)21-10-3)12-14(4)13-22(5,6)7/h1H,4,9-13H2,2-3,5-7H3.
What are the key properties of diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate?
diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate has a molecular weight of 324.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-ynyl-2-[2-(trimethylsilylmethyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 134887035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).