2-{[(propan-2-ylidene)amino]oxy}hexanoic acid

• ChemBase ID: 248927
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(C(ON=C(C)C)CCCC)O
• Canonical SMILES: CCCCC(C(=O)O)ON=C(C)C
• InChI: InChI=1S/C9H17NO3/c1-4-5-6-8(9(11)12)13-10-7(2)3/h8H,4-6H2,1-3H3,(H,11,12)
• InChIKey: RWZPGQYFIRIGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(propan-2-ylidene)amino]oxy}hexanoic acid
• IUPAC Traditional name: 2-[(propan-2-ylideneamino)oxy]hexanoic acid
• Synonyms: 2-{[(propan-2-ylidene)amino]oxy}hexanoic acid

Database IDs

• MDL Number: MFCD20650071
• PubChem SID: 164304837
• PubChem CID: 254273

CALCULATED PROPERTIES

• Acid pKa: 4.2557216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6380958
• LogD (pH = 7.4): -1.0761139
• Log P: 1.6542236
• Molar Refractivity: 48.8033 cm^3
• Polarizability: 19.274858 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%