2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid

C8H11NO4 — CID 151880848

IUPAC2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid
SMILESCC(C)(CC#N)COC(=O)C(=O)O
InChIInChI=1S/C8H11NO4/c1-8(2,3-4-9)5-13-7(12)6(10)11/h3,5H2,1-2H3,(H,10,11)
InChIKeySORIQFOOEMDKOJ-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.55
Rot. Bonds3

About 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid

2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid (PubChem CID 151880848) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid
PubChem CID151880848
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid
SMILESCC(C)(CC#N)COC(=O)C(=O)O
InChIInChI=1S/C8H11NO4/c1-8(2,3-4-9)5-13-7(12)6(10)11/h3,5H2,1-2H3,(H,10,11)
InChIKeySORIQFOOEMDKOJ-UHFFFAOYSA-N
XLogP0.55
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid?
The IUPAC name of 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid (CID 151880848) is 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid?
The canonical SMILES for 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid is CC(C)(CC#N)COC(=O)C(=O)O.
What is the InChIKey of 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid?
The InChIKey is SORIQFOOEMDKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-8(2,3-4-9)5-13-7(12)6(10)11/h3,5H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid?
2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid has a molecular weight of 185.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid is sourced from PubChem (CID 151880848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).