3-(5-methyloxolan-2-yl)propanoic acid

• ChemBase ID: 283256
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: O1C(CCC(=O)O)CCC1C
• Canonical SMILES: CC1CCC(O1)CCC(=O)O
• InChI: InChI=1S/C8H14O3/c1-6-2-3-7(11-6)4-5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: SNNKEQXXSTZBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyloxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methyloxolan-2-yl)propanoic acid
• Synonyms: 3-(5-methyloxolan-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD20621152
• PubChem SID: 180668787
• PubChem CID: 21589856

CALCULATED PROPERTIES

• Acid pKa: 4.6518064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.105450094
• LogD (pH = 7.4): -1.6721202
• Log P: 1.0103463
• Molar Refractivity: 40.1815 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): 1.099

Product Information

• Purity: 95%