diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate

C12H22O4Si — CID 139777855

IUPACdiethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C[Si](C)(C)C1
InChIInChI=1S/C12H22O4Si/c1-5-15-11(13)10(12(14)16-6-2)9-7-17(3,4)8-9/h9-10H,5-8H2,1-4H3
InChIKeyGIZBBPRYIGUFNG-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.07
Rot. Bonds5

About diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate

diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate (PubChem CID 139777855) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
PubChem CID139777855
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Namediethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C[Si](C)(C)C1
InChIInChI=1S/C12H22O4Si/c1-5-15-11(13)10(12(14)16-6-2)9-7-17(3,4)8-9/h9-10H,5-8H2,1-4H3
InChIKeyGIZBBPRYIGUFNG-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.07
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'}

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Related Compounds

diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
CID 59254006
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate
CID 129387947
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate?
The IUPAC name of diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate (CID 139777855) is diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C[Si](C)(C)C1.
What is the InChIKey of diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate?
The InChIKey is GIZBBPRYIGUFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-5-15-11(13)10(12(14)16-6-2)9-7-17(3,4)8-9/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate?
diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate has a molecular weight of 258.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate is sourced from PubChem (CID 139777855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).