4-methyl-4-nitropentanoic acid

• ChemBase ID: 59401
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: [N+](=O)(C(CCC(=O)O)(C)C)[O-]
• Canonical SMILES: OC(=O)CCC([N+](=O)[O-])(C)C
• InChI: InChI=1S/C6H11NO4/c1-6(2,7(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)
• InChIKey: KHKJLJHJTQRHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-nitropentanoic acid
• IUPAC Traditional name: 4-methyl-4-nitropentanoic acid
• Synonyms: 4-Methyl-4-nitropentanoic acid

Database IDs

• MDL Number: MFCD11168308
• PubChem SID: 162064164
• PubChem CID: 31644

CALCULATED PROPERTIES

• Acid pKa: 3.9477766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8393373
• LogD (pH = 7.4): -2.4679103
• Log P: 0.7203436
• Molar Refractivity: 37.1836 cm^3
• Polarizability: 14.371446 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false