2-(4-methoxycyclohexyl)acetic acid

• ChemBase ID: 243877
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(CC1CCC(CC1)OC)O
• Canonical SMILES: COC1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C9H16O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: MCYXXAZQNRGYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxycyclohexyl)acetic acid
• IUPAC Traditional name: (4-methoxycyclohexyl)acetic acid
• Synonyms: 2-(4-methoxycyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD01110116
• PubChem SID: 164299787
• PubChem CID: 2749604

CALCULATED PROPERTIES

• Acid pKa: 4.7293196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49721962
• LogD (pH = 7.4): -1.2801365
• Log P: 1.335166
• Molar Refractivity: 44.8417 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%