methyl 2-{[(propan-2-ylidene)amino]oxy}hexanoate

• ChemBase ID: 248726
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(=O)(C(ON=C(C)C)CCCC)OC
• Canonical SMILES: CCCCC(C(=O)OC)ON=C(C)C
• InChI: InChI=1S/C10H19NO3/c1-5-6-7-9(10(12)13-4)14-11-8(2)3/h9H,5-7H2,1-4H3
• InChIKey: DOQMKQOIAIMKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304636
• PubChem CID: 251464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0940638
• LogD (pH = 7.4): 2.0979717
• Log P: 2.0980217
• Molar Refractivity: 53.5724 cm^3
• Polarizability: 21.352358 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%