3-(oxan-3-yl)propanoic acid

• ChemBase ID: 286462
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CCC1COCCC1)O
• Canonical SMILES: OC(=O)CCC1CCCOC1
• InChI: InChI=1S/C8H14O3/c9-8(10)4-3-7-2-1-5-11-6-7/h7H,1-6H2,(H,9,10)
• InChIKey: RWPBWJMWHVFSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18877125
• PubChem SID: 180671993
• PubChem CID: 21136186

CALCULATED PROPERTIES

• Acid pKa: 4.652934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.004872907
• LogD (pH = 7.4): -1.7727168
• Log P: 0.908784
• Molar Refractivity: 40.4935 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%