2-(cycloheptyloxy)propanoic acid

• ChemBase ID: 238281
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(C(OC1CCCCCC1)C)O
• Canonical SMILES: CC(C(=O)O)OC1CCCCCC1
• InChI: InChI=1S/C10H18O3/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)
• InChIKey: PKPHSTWFLKFNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cycloheptyloxy)propanoic acid
• IUPAC Traditional name: 2-(cycloheptyloxy)propanoic acid
• Synonyms: 2-(cycloheptyloxy)propanoic acid

Database IDs

• MDL Number: MFCD12784905
• PubChem SID: 164294191
• PubChem CID: 61069534

CALCULATED PROPERTIES

• Acid pKa: 4.3479567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2353389
• LogD (pH = 7.4): -0.5124292
• Log P: 2.415136
• Molar Refractivity: 49.2062 cm^3
• Polarizability: 19.645252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%