methyl 2-cyano-2-propylpentanoate

• ChemBase ID: 287328
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: CCCC(CCC)(C#N)C(=O)OC
• Canonical SMILES: CCCC(C(=O)OC)(CCC)C#N
• InChI: InChI=1S/C10H17NO2/c1-4-6-10(8-11,7-5-2)9(12)13-3/h4-7H2,1-3H3
• InChIKey: MFPLOZTTYKIUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-2-propylpentanoate
• IUPAC Traditional name: methyl 2-cyano-2-propylpentanoate
• Synonyms: Methyl 2-cyano-2-propylpentanoate

Database IDs

• CAS Number: 66546-92-7
• MDL Number: MFCD14693746
• PubChem SID: 180672859
• PubChem CID: 12349932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.750001
• LogD (pH = 7.4): 2.750001
• Log P: 2.750001
• Molar Refractivity: 50.2157 cm^3
• Polarizability: 19.76336 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%