3-(1,4-dioxan-2-yl)propanoic acid

• ChemBase ID: 190640
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(CCC1OCCOC1)O
• Canonical SMILES: OC(=O)CCC1COCCO1
• InChI: InChI=1S/C7H12O4/c8-7(9)2-1-6-5-10-3-4-11-6/h6H,1-5H2,(H,8,9)
• InChIKey: BDPCAKPXEIRIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxan-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,4-dioxan-2-yl)propanoic acid

Database IDs

• PubChem SID: 164246550
• PubChem CID: 3334792

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.2427607
• LogD (pH = 7.4): -2.9838982
• Log P: -0.030526698
• Molar Refractivity: 37.2962 cm^3
• Polarizability: 14.912783 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3131623
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds