2-[(2-methoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 23640
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1(C(C(=O)O)CCCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-16-7-6-12-10(13)8-4-2-3-5-9(8)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: HAMXRIRCNKNLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(2-methoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-{[(2-methoxyethyl)amino]carbonyl}cyclohexanecarboxylic acid; 2-{[(2-Methoxyethyl)amino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• CAS Number: 817632-37-4
• MDL Number: MFCD05128332
• PubChem SID: 160986947
• PubChem CID: 2984419

CALCULATED PROPERTIES

• Acid pKa: 4.4685507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58604264
• LogD (pH = 7.4): -2.3515804
• Log P: 0.48265895
• Molar Refractivity: 57.8482 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false