4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanehydrazide

• ChemBase ID: 230504
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: c1(cc(C(CC)(C)C)ccc1OCCCC(=O)NN)C(CC)(C)C
• Canonical SMILES: NNC(=O)CCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C
• InChI: InChI=1S/C20H34N2O2/c1-7-19(3,4)15-11-12-17(16(14-15)20(5,6)8-2)24-13-9-10-18(23)22-21/h11-12,14H,7-10,13,21H2,1-6H3,(H,22,23)
• InChIKey: KBLKGHFAHPNLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanehydrazide
• IUPAC Traditional name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanehydrazide
• Synonyms: 4-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyric acid hydrazide

Database IDs

• MDL Number: MFCD03154875
• PubChem SID: 164286414
• PubChem CID: 2349399

CALCULATED PROPERTIES

• Acid pKa: 12.796839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6925106
• LogD (pH = 7.4): 4.6950297
• Log P: 4.6950636
• Molar Refractivity: 100.9003 cm^3
• Polarizability: 39.27162 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 5.604

Product Information

• Purity: 95%