4-[3-(oxolan-2-yl)propanamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 278969
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C(=O)(C1CCC(NC(=O)CCC2OCCC2)CC1)O
• Canonical SMILES: O=C(NC1CCC(CC1)C(=O)O)CCC1CCCO1
• InChI: InChI=1S/C14H23NO4/c16-13(8-7-12-2-1-9-19-12)15-11-5-3-10(4-6-11)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)
• InChIKey: JVAZVMXJIDFFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxolan-2-yl)propanamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[3-(oxolan-2-yl)propanamido]cyclohexane-1-carboxylic acid
• Synonyms: 4-[3-(oxolan-2-yl)propanamido]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12522702
• PubChem SID: 164334879
• PubChem CID: 54595064

CALCULATED PROPERTIES

• Acid pKa: 4.416604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08379826
• LogD (pH = 7.4): -1.8426542
• Log P: 1.0325197
• Molar Refractivity: 69.7357 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%