Basic information
- Standard SMILES
CCC(C#N)(CC)c1ccc(C(=O)OC)cc1- InChIKey
BZSTVRBOORHBMG-UHFFFAOYSA-N- Molecular formula
- C14H17NO2
- Average molar mass
- 231.29 g/mol
Names & identifiers
- Preferred name
- Methyl 4-(3-cyanopentan-3-yl)benzoate
- IUPAC
- methyl 4-(3-cyanopentan-3-yl)benzoate
Names & synonyms
SCHEMBL1756243BZSTVRBOORHBMG-UHFFFAOYSA-Nmethyl 4-(3-cyanopentan-3-yl)benzoate
Database identifiers
- PubChem CID
- 67150320
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 303
Related reactions
2 records
Compound notes
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