4-[2-(2-methoxyethoxy)acetamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 266578
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C(=O)(C1CCC(NC(=O)COCCOC)CC1)O
• Canonical SMILES: COCCOCC(=O)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H21NO5/c1-17-6-7-18-8-11(14)13-10-4-2-9(3-5-10)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: FCLHSHCUQGNBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethoxy)acetamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[2-(2-methoxyethoxy)acetamido]cyclohexane-1-carboxylic acid
• Synonyms: 4-[2-(2-methoxyethoxy)acetamido]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12607497
• PubChem SID: 164322488
• PubChem CID: 47002743

CALCULATED PROPERTIES

• Acid pKa: 4.17369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3493106
• LogD (pH = 7.4): -3.0568788
• Log P: -0.005694268
• Molar Refractivity: 64.1136 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.521

Product Information

• Purity: 95%