2-(cyclohexyloxy)acetic acid

• ChemBase ID: 259576
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(COC1CCCCC1)O
• Canonical SMILES: OC(=O)COC1CCCCC1
• InChI: InChI=1S/C8H14O3/c9-8(10)6-11-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
• InChIKey: GOLVMRZULJWHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71995-54-5
• MDL Number: MFCD03001653
• PubChem SID: 164315486
• PubChem CID: 191994

CALCULATED PROPERTIES

• Acid pKa: 4.2463164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12685005
• LogD (pH = 7.4): -1.5996107
• Log P: 1.4018033
• Molar Refractivity: 40.1113 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%