2-cyano-3,3-dimethylbutanoic acid

C7H11NO2 — CID 11768668

IUPAC2-cyano-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C#N)C(=O)O
InChIInChI=1S/C7H11NO2/c1-7(2,3)5(4-8)6(9)10/h5H,1-3H3,(H,9,10)
InChIKeyZRDVHVJLNSJTOE-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.26
Rot. Bonds1

About 2-cyano-3,3-dimethylbutanoic acid

2-cyano-3,3-dimethylbutanoic acid (PubChem CID 11768668) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-cyano-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-cyano-3,3-dimethylbutanoic acid
PubChem CID11768668
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-cyano-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C#N)C(=O)O
InChIInChI=1S/C7H11NO2/c1-7(2,3)5(4-8)6(9)10/h5H,1-3H3,(H,9,10)
InChIKeyZRDVHVJLNSJTOE-UHFFFAOYSA-N
XLogP1.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-cyano-3,3-dimethylbutanoic 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-3,3-dimethylbutanoic acid?
The IUPAC name of 2-cyano-3,3-dimethylbutanoic acid (CID 11768668) is 2-cyano-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-cyano-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-cyano-3,3-dimethylbutanoic acid is CC(C)(C)C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3,3-dimethylbutanoic acid?
The InChIKey is ZRDVHVJLNSJTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(2,3)5(4-8)6(9)10/h5H,1-3H3,(H,9,10).
What are the key properties of 2-cyano-3,3-dimethylbutanoic acid?
2-cyano-3,3-dimethylbutanoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11768668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).