2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetohydrazide

• ChemBase ID: 55924
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: C(c1ccc(OCC(=O)NN)cc1)(CC(C)(C)C)(C)C
• Canonical SMILES: NNC(=O)COc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H26N2O2/c1-15(2,3)11-16(4,5)12-6-8-13(9-7-12)20-10-14(19)18-17/h6-9H,10-11,17H2,1-5H3,(H,18,19)
• InChIKey: YSBVKXXYINFPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetohydrazide
• Synonyms: 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]-acetohydrazide

Database IDs

• MDL Number: MFCD00702273
• PubChem SID: 162060687
• PubChem CID: 692249

CALCULATED PROPERTIES

• Acid pKa: 12.401467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2099814
• LogD (pH = 7.4): 3.2113776
• Log P: 3.2113993
• Molar Refractivity: 81.8037 cm^3
• Polarizability: 31.975801 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false