2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate

C12H22O4Si-2 — CID 20979495

IUPAC2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate
SMILESCCC(C)CC(C[Si](C)(C)C)(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H24O4Si/c1-6-9(2)7-12(10(13)14,11(15)16)8-17(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)(H,15,16)/p-2
InChIKeyDNKIHTIMQDGPIT-UHFFFAOYSA-L
MW258.39 g/mol
LogP0.25
Rot. Bonds7

About 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate

2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate (PubChem CID 20979495) has the molecular formula C12H22O4Si-2 and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate.

Molecular Properties

Compound Name2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate
PubChem CID20979495
Molecular FormulaC12H22O4Si-2
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate
SMILESCCC(C)CC(C[Si](C)(C)C)(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H24O4Si/c1-6-9(2)7-12(10(13)14,11(15)16)8-17(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)(H,15,16)/p-2
InChIKeyDNKIHTIMQDGPIT-UHFFFAOYSA-L
XLogP0.25
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.25
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'}

Analyze 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate?
The IUPAC name of 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate (CID 20979495) is 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate.
What is the SMILES notation for 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate?
The canonical SMILES for 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate is CCC(C)CC(C[Si](C)(C)C)(C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate?
The InChIKey is DNKIHTIMQDGPIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H24O4Si/c1-6-9(2)7-12(10(13)14,11(15)16)8-17(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate?
2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate has a molecular weight of 258.39 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-2-(trimethylsilylmethyl)propanedioate is sourced from PubChem (CID 20979495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).