3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid

C12H20O4Si — CID 70386667

IUPAC3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid
SMILESCC(C1C(=O)CC(=O)CC1C(=O)O)[Si](C)(C)C
InChIInChI=1S/C12H20O4Si/c1-7(17(2,3)4)11-9(12(15)16)5-8(13)6-10(11)14/h7,9,11H,5-6H2,1-4H3,(H,15,16)
InChIKeyCTISBKCJTMCZJH-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.96
Rot. Bonds3

About 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid

3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid (PubChem CID 70386667) has the molecular formula C12H20O4Si and a molecular weight of 256.37 g/mol. Its IUPAC name is 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid
PubChem CID70386667
Molecular FormulaC12H20O4Si
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid
SMILESCC(C1C(=O)CC(=O)CC1C(=O)O)[Si](C)(C)C
InChIInChI=1S/C12H20O4Si/c1-7(17(2,3)4)11-9(12(15)16)5-8(13)6-10(11)14/h7,9,11H,5-6H2,1-4H3,(H,15,16)
InChIKeyCTISBKCJTMCZJH-UHFFFAOYSA-N
XLogP1.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid (CID 70386667) is 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid is CC(C1C(=O)CC(=O)CC1C(=O)O)[Si](C)(C)C.
What is the InChIKey of 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is CTISBKCJTMCZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4Si/c1-7(17(2,3)4)11-9(12(15)16)5-8(13)6-10(11)14/h7,9,11H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid?
3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-2-(1-trimethylsilylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70386667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).