5-ethyloxolane-2-carboxylic acid

• ChemBase ID: 237382
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: O1C(C(=O)O)CCC1CC
• Canonical SMILES: CCC1CCC(O1)C(=O)O
• InChI: InChI=1S/C7H12O3/c1-2-5-3-4-6(10-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
• InChIKey: KFHJRROXJGRADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyloxolane-2-carboxylic acid
• IUPAC Traditional name: 5-ethyloxolane-2-carboxylic acid
• Synonyms: 5-ethyloxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD22369942
• PubChem SID: 164293292
• PubChem CID: 71755919

CALCULATED PROPERTIES

• Acid pKa: 4.099537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2548008
• LogD (pH = 7.4): -1.9398462
• Log P: 1.1593839
• Molar Refractivity: 35.3262 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%