(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate

• ChemBase ID: 5958
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: Oc1ccc(cc1)/C=N/OC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)O/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
• InChIKey: IRHAIEVALGHVLW-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
• IUPAC Traditional name: (E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
• Synonyms: 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

Database IDs

• PubChem SID: 99444806; 160969383
• PubChem CID: 44602427

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.998321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2663026
• LogD (pH = 7.4): 3.255976
• Log P: 3.2667263
• Molar Refractivity: 65.8477 cm^3
• Polarizability: 25.304289 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.12
• LOG S: -3.67
• Solubility (Water): 5.06e-02 g/l

DETAILS

DrugBank - DB08335

Drug information: experimental