2-(2-cyclohexylacetamido)acetic acid

• ChemBase ID: 266691
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(NCC(=O)O)CC1CCCCC1
• Canonical SMILES: O=C(CC1CCCCC1)NCC(=O)O
• InChI: InChI=1S/C10H17NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)(H,13,14)
• InChIKey: VDNMXWRIILTOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclohexylacetamido)acetic acid
• IUPAC Traditional name: (2-cyclohexylacetamido)acetic acid
• Synonyms: 2-(2-cyclohexylacetamido)acetic acid

Database IDs

• MDL Number: MFCD11169978
• PubChem SID: 164322601
• PubChem CID: 21201084

CALCULATED PROPERTIES

• Acid pKa: 4.21315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33278364
• LogD (pH = 7.4): -2.0509982
• Log P: 0.97347474
• Molar Refractivity: 51.2245 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%