1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate

C9H18O4Si — CID 552402

IUPAC1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C9H18O4Si/c1-6-12-8(10)7(2)9(11)13-14(3,4)5/h7H,6H2,1-5H3
InChIKeyNPPJTURUPWYKJT-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.56
Rot. Bonds4

About 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate

1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate (PubChem CID 552402) has the molecular formula C9H18O4Si and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate
PubChem CID552402
Molecular FormulaC9H18O4Si
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C9H18O4Si/c1-6-12-8(10)7(2)9(11)13-14(3,4)5/h7H,6H2,1-5H3
InChIKeyNPPJTURUPWYKJT-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate (CID 552402) is 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate is CCOC(=O)C(C)C(=O)O[Si](C)(C)C.
What is the InChIKey of 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate?
The InChIKey is NPPJTURUPWYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4Si/c1-6-12-8(10)7(2)9(11)13-14(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate?
1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate has a molecular weight of 218.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-trimethylsilyl 2-methylpropanedioate is sourced from PubChem (CID 552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).