3-(oxan-4-yl)propanoic acid

• ChemBase ID: 275487
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CCC1CCOCC1)O
• Canonical SMILES: OC(=O)CCC1CCOCC1
• InChI: InChI=1S/C8H14O3/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10)
• InChIKey: INABGJQICWLYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 3-(oxan-4-yl)propanoic acid
• Synonyms: 3-(oxan-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11226123
• PubChem SID: 164331397
• PubChem CID: 18669162

CALCULATED PROPERTIES

• Acid pKa: 4.652952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.073064804
• LogD (pH = 7.4): -1.8506548
• Log P: 0.8308302
• Molar Refractivity: 40.5705 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): 0.586

Product Information

• Purity: 95%