5-(oxolan-2-yl)oxolane-2-carboxylic acid

• ChemBase ID: 239330
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O1C(C(=O)O)CCC1C1OCCC1
• Canonical SMILES: OC(=O)C1CCC(O1)C1CCCO1
• InChI: InChI=1S/C9H14O4/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h6-8H,1-5H2,(H,10,11)
• InChIKey: JPZSMTLLPKKQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)oxolane-2-carboxylic acid
• IUPAC Traditional name: 5-(oxolan-2-yl)oxolane-2-carboxylic acid
• Synonyms: 5-(oxolan-2-yl)oxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD22392056
• PubChem SID: 164295240
• PubChem CID: 71756387

CALCULATED PROPERTIES

• Acid pKa: 3.8746207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93152374
• LogD (pH = 7.4): -2.5278757
• Log P: 0.6986426
• Molar Refractivity: 44.3083 cm^3
• Polarizability: 17.845556 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%