Basic information
- CAS
866-29-5- Standard SMILES
CC(C)C(C#N)(C(=O)O)C(C)C- InChIKey
UGKAGYIWOQXPKP-UHFFFAOYSA-N- Molecular formula
- C9H15NO2
- Average molar mass
- 169.22 g/mol
- Monoisotopic mass
- 169.11027872
Names & identifiers
- Preferred name
- 2-Cyano-2-isopropyl-3-methylbutanoic acid
- IUPAC
- 2-cyano-3-methyl-2-propan-2-ylbutanoic acid
Names & synonyms
866-29-5NSC 4075342-Cyano-2-isopropyl-3-methylbutanoic acidNSC407534diisopropyl cyanacetic aciddi-isopropylcyanoacetic acid2-Cyano-3-methyl-2-(propan-2-yl)butanoic acidSCHEMBL6583229DTXSID70324684NSC-407534butanoic acid, 2-cyano-2-isopropyl-3-methyl-
Database identifiers
- CAS
866-29-5- PubChem CID
- 348277
- DTXSID
DTXSID70324684- Nikkaji
- J1.410.190J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 214
Related reactions
2 records
Compound notes
Loading…