2-[(2,2-dimethoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 74595
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N(C(=O)C1C(C(=O)O)CCCC1)CC(OC)OC
• Canonical SMILES: COC(CNC(=O)C1CCCCC1C(=O)O)OC
• InChI: InChI=1S/C12H21NO5/c1-17-10(18-2)7-13-11(14)8-5-3-4-6-9(8)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: LPEYGMYXSZYVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(2,2-dimethoxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-[N-(2,2-dimethoxyethyl)carbamoyl]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01859617
• PubChem SID: 162039514
• PubChem CID: 2737716

CALCULATED PROPERTIES

• Acid pKa: 4.385274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38362944
• LogD (pH = 7.4): -2.1377525
• Log P: 0.7615615
• Molar Refractivity: 63.6293 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true