methyl 3-methyl-4-nitrobutanoate

• ChemBase ID: 266034
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: [N+](=O)([O-])CC(CC(=O)OC)C
• Canonical SMILES: [O-][N+](=O)CC(CC(=O)OC)C
• InChI: InChI=1S/C6H11NO4/c1-5(4-7(9)10)3-6(8)11-2/h5H,3-4H2,1-2H3
• InChIKey: DZQJCNUWYDGVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-4-nitrobutanoate
• IUPAC Traditional name: methyl 3-methyl-4-nitrobutanoate
• Synonyms: methyl 3-methyl-4-nitrobutanoate

Database IDs

• MDL Number: MFCD22056438
• PubChem SID: 164321944
• PubChem CID: 13633418

CALCULATED PROPERTIES

• Acid pKa: 8.526021
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5336504
• LogD (pH = 7.4): 0.50276303
• Log P: 0.53405875
• Molar Refractivity: 37.3673 cm^3
• Polarizability: 14.60128 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.654

Product Information

• Purity: 95%