2-(1-{[methyl(oxan-4-yl)carbamoyl]methyl}cyclohexyl)acetic acid

• ChemBase ID: 242841
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: C(=O)(N(C1CCOCC1)C)CC1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C16H27NO4/c1-17(13-5-9-21-10-6-13)14(18)11-16(12-15(19)20)7-3-2-4-8-16/h13H,2-12H2,1H3,(H,19,20)
• InChIKey: ZWXXWWVEGNMFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[methyl(oxan-4-yl)carbamoyl]methyl}cyclohexyl)acetic acid
• IUPAC Traditional name: (1-{[methyl(oxan-4-yl)carbamoyl]methyl}cyclohexyl)acetic acid
• Synonyms: 2-(1-{[methyl(oxan-4-yl)carbamoyl]methyl}cyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD13805092
• PubChem SID: 164298751
• PubChem CID: 43805004

CALCULATED PROPERTIES

• Acid pKa: 4.660384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20713936
• LogD (pH = 7.4): -1.5705339
• Log P: 1.1047276
• Molar Refractivity: 79.2536 cm^3
• Polarizability: 31.190958 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%