4-(2-cyclohexylacetamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 267472
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: C(=O)(NC1CCC(C(=O)O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(CC1CCCCC1)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H25NO3/c17-14(10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h11-13H,1-10H2,(H,16,17)(H,18,19)
• InChIKey: IJAIKLQYPUEBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclohexylacetamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(2-cyclohexylacetamido)cyclohexane-1-carboxylic acid
• Synonyms: 4-(2-cyclohexylacetamido)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12727602
• PubChem SID: 164323382
• PubChem CID: 47003034

CALCULATED PROPERTIES

• Acid pKa: 4.266931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.261759
• LogD (pH = 7.4): -0.46944824
• Log P: 2.5175066
• Molar Refractivity: 72.394 cm^3
• Polarizability: 28.636408 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%