methyl 10-hydroxy-11-(hydroxyamino)undecanoate

• ChemBase ID: 210219
• Molecular Formular: C12H25NO4
• Molecular Mass: 247.3312
• Monoisotopic Mass: 247.17835829
• SMILES: C(=O)(OC)CCCCCCCCC(CNO)O
• Canonical SMILES: ONCC(CCCCCCCCC(=O)OC)O
• InChI: InChI=1S/C12H25NO4/c1-17-12(15)9-7-5-3-2-4-6-8-11(14)10-13-16/h11,13-14,16H,2-10H2,1H3
• InChIKey: XLRSSTZQOHLADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10-hydroxy-11-(hydroxyamino)undecanoate
• IUPAC Traditional name: methyl 10-hydroxy-11-(hydroxyamino)undecanoate

Database IDs

• PubChem SID: 164266129
• PubChem CID: 4836391

CALCULATED PROPERTIES

• Acid pKa: 14.7953615
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6290907
• LogD (pH = 7.4): 1.6692709
• Log P: 1.669808
• Molar Refractivity: 76.0528 cm^3
• Polarizability: 26.387712 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds