2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid

C11H17NO5 — CID 118880260

IUPAC2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid
SMILESCCC(C)(C)C(=O)OCCOC(C#N)C(=O)O
InChIInChI=1S/C11H17NO5/c1-4-11(2,3)10(15)17-6-5-16-8(7-12)9(13)14/h8H,4-6H2,1-3H3,(H,13,14)
InChIKeyVYUNMUDZMHYXQY-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.96
Rot. Bonds7

About 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid

2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid (PubChem CID 118880260) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid
PubChem CID118880260
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid
SMILESCCC(C)(C)C(=O)OCCOC(C#N)C(=O)O
InChIInChI=1S/C11H17NO5/c1-4-11(2,3)10(15)17-6-5-16-8(7-12)9(13)14/h8H,4-6H2,1-3H3,(H,13,14)
InChIKeyVYUNMUDZMHYXQY-UHFFFAOYSA-N
XLogP0.96
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid 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-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid?
The IUPAC name of 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid (CID 118880260) is 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid.
What is the SMILES notation for 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid?
The canonical SMILES for 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid is CCC(C)(C)C(=O)OCCOC(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid?
The InChIKey is VYUNMUDZMHYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-11(2,3)10(15)17-6-5-16-8(7-12)9(13)14/h8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid?
2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid has a molecular weight of 243.26 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[2-(2,2-dimethylbutanoyloxy)ethoxy]acetic acid is sourced from PubChem (CID 118880260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).